1.0 2018-06-25 21:46:25 UTC 2020-04-22 15:51:13 UTC BMDB0062045 BMDB62045 Saccharin Saccharin, also known as benzosulfimide or O-sulfobenzimide, belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Saccharin exists as a solid, possibly soluble (in water), and a moderately acidic compound (based on its pKa) molecule. 1,1-Dioxo-1,2-benzisothiazol-3(2H)-one 1,1-Dioxo-1,2-dihydro-benzo[D]isothiazol-3-one 1,2-Benzisothiazol-3(2H)-one 1,1-dioxide 1,2-Benzisothiazolin-3-one 1,1-dioxide 1,2-Dihydro-2-ketobenzisosulfonazole 1,2-Dihydro-2-ketobenzisosulphonazole 2,3-Dihydro-3-oxobenzisosulfonazole 2,3-Dihydro-3-oxobenzisosulphonazole 3-Hydroxybenzisothiazole-S,S-dioxide Anhydro-O-sulfaminebenzoic acid Benzo-2-sulphimide Benzoic acid sulfimide Benzoic sulfimide Benzoic sulphimide Benzosulfimide Benzosulphimide Benzoylsulfonic imide O-Benzoic sulfimide O-Benzosulfimide O-Sulfobenzimide O-Sulfobenzoic acid imide Saccharimide Saccharine Sweeta Anhydro-O-sulfaminebenzoate Anhydro-O-sulphaminebenzoate Anhydro-O-sulphaminebenzoic acid Benzo-2-sulfimide Benzoate sulfimide Benzoate sulphimide Benzoic acid sulphimide Benzoylsulphonic imide O-Benzoic sulphimide O-Benzosulphimide O-Sulphobenzimide O-Sulfobenzoate imide O-Sulphobenzoate imide O-Sulphobenzoic acid imide 1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide 1, 2-Benzisothiazolin-3-one 1,1-dioxide 1, 2-dihydro-2-Ketobenzisosulfonazole 1,1-Diox-1,2-benzisothiazol-3-one 1,1-Dioxide-1,2-benzisothiazol-3(2H)-one 1,1-Dioxide-1,2-benzisothiazolin-3-one 1,1-dioxo-1,2-dihydro-1Lambda*6*-benzo[D]isothiazol-3-one 1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, 9ci 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide 1,2-Benzisothiazolin-3-one, 1,1-dioxide 1,2-Benzisothiazoline-3-one 1,1-dioxide 1,2-Benzothiazol-3(2H)-one 1,1-dioxide 2, 3-dihydro-3-Oxobenzisosulfonazole 2,3-dihydro-1,2-Benzoisothiazol-3-one-1,1-dioxide 2,3-dihydro-3-oxo-Benzisosulfonazole 2,3-Dihydroxy-1,2-benzisothiazol-3-one-1,1-dioxide 2-Sulfobenzoic acid imide 2-Sulfobenzoicimide 2-Sulphobenzoic imide 3-Benzisothiazolinone 1, 1-dioxide 3-Benzisothiazolinone 1,1-dioxide 3-Hydroxybenzisothiazole S,S-dioxide benzo-2-Sulfiide benzo-Sulphinide Benzosulfinide e954 Garantose Glucid Gluside Glycophenol Hermesetas Insoluble saccharin Kandiset LSA Neosaccharin O-Benzoic acid sulfimide O-Benzoyl sulfimide O-Benzoyl sulphimide O-Benzoylsulfimide O-Sulfobenzoic imide Sacarina Saccharin (JP15/nf) Saccharin acid Saccharin insoluble Saccharin, insoluble Saccharinol Saccharinose Saccharol Sacharin Stilalgin Sucre edulcor Sucrette Syncal Zaharina Saccharin sodium Saccharin calcium Calcium, saccharin C7H5NO3S 183.185 182.999013721 2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione 2H-1lambda6,2-benzothiazole-1,1,3-trione 81-07-2 OC1=NS(=O)(=O)C2=CC=CC=C12 InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CVHZOJJKTDOEJC-UHFFFAOYSA-N belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Organic compounds Organoheterocyclic compounds Benzothiazoles Benzothiazoles Azacyclic compounds Benzenoids Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organosulfonic acids and derivatives 1,2-benzothiazole Aromatic heteropolycyclic compound Azacycle Benzenoid Carboxylic acid derivative Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid or derivatives Aromatic heteropolycyclic compounds 1,2-benzisothiazole lactam sulfone logp 0.02 ALOGPS logs -1.97 ALOGPS logp 0.45 ChemAxon pka_strongest_acidic 1.94 ChemAxon iupac 2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione ChemAxon average_mass 183.185 ChemAxon mono_mass 182.999013721 ChemAxon smiles OC1=NS(=O)(=O)C2=CC=CC=C12 ChemAxon formula C7H5NO3S ChemAxon inchi InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) ChemAxon inchikey CVHZOJJKTDOEJC-UHFFFAOYSA-N ChemAxon polar_surface_area 63.24 ChemAxon refractivity 42.39 ChemAxon polarizability 16.02 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 3638 Specdb::MsIr 3639 Specdb::MsIr 3640 Specdb::CMs 1527 Specdb::CMs 24007 Specdb::CMs 27762 Specdb::CMs 31602 Specdb::CMs 31885 Specdb::CMs 173765 Specdb::NmrOneD 110058 Specdb::NmrOneD 110059 Specdb::NmrOneD 110060 Specdb::NmrOneD 110061 Specdb::NmrOneD 110062 Specdb::NmrOneD 110063 Specdb::NmrOneD 110064 Specdb::NmrOneD 110065 Specdb::NmrOneD 110066 Specdb::NmrOneD 110067 Specdb::NmrOneD 110068 Specdb::NmrOneD 110069 Specdb::NmrOneD 110070 Specdb::NmrOneD 110071 Specdb::NmrOneD 110072 Specdb::NmrOneD 110073 Specdb::NmrOneD 110074 Specdb::NmrOneD 110075 Specdb::NmrOneD 110076 Specdb::NmrOneD 110077 Specdb::MsMs 50109 Specdb::MsMs 50110 Specdb::MsMs 50111 Specdb::MsMs 118941 Specdb::MsMs 118942 Specdb::MsMs 118943 Specdb::MsMs 436131 Specdb::MsMs 436132 Specdb::MsMs 436133 Specdb::MsMs 436134 Specdb::MsMs 436135 Specdb::MsMs 436136 Specdb::MsMs 436137 Specdb::MsMs 436138 Specdb::MsMs 436139 Specdb::MsMs 436140 Specdb::MsMs 436141 Specdb::MsMs 436142 Specdb::MsMs 436143 Specdb::MsMs 436144 Specdb::MsMs 438655 Specdb::MsMs 440642 Specdb::MsMs 2233520 Specdb::MsMs 2235403 Specdb::MsMs 2236384 Milk Milk from Friesuan Holstein cows (n=1035) Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684 Milk Lu J, Boeren S, van Hooijdonk T, Vervoort J, Hettinga K: Effect of the DGAT1 K232A genotype of dairy cows on the milk metabolome and proteome. J Dairy Sci. 2015 May;98(5):3460-9. doi: 10.3168/jds.2014-8872. Epub 2015 Mar 12. 25771043 FDB000918 4959 32111 5143 DB12418 LSA C12283 C00002728 CPD-5581 Saccharin Lu J, Boeren S, van Hooijdonk T, Vervoort J, Hettinga K: Effect of the DGAT1 K232A genotype of dairy cows on the milk metabolome and proteome. J Dairy Sci. 2015 May;98(5):3460-9. doi: 10.3168/jds.2014-8872. Epub 2015 Mar 12. 25771043