1.0 2010-04-08 22:09:18 UTC 2015-07-20 22:35:31 UTC FDB010798 5-Sulfo-1,3-benzenedicarboxylic acid FDA approved for use in food-contact polyester resins 1,3-Benzenedicarboxylic acid, 5-sulfo- 1,3-Benzenedicarboxylic acid, 5-sulfo-, monopotassium salt 5-Sulfo-1,3-benzenedicarboxylic acid, monopotassium salt 5-SulfO-isophthalate 5-sulfoisophthalic Acid 5-Sulfoisophthalic acid, 8CI 5-SulphO-isophthalate 5-SulphO-isophthalic acid 5-Sulphoisophthalic acid Isophthalic acid, 5-sulfo- (6CI,7CI,8CI) Monopotassium 5-sulfoisophthalate C8H6O7S 246.194 245.983423236 5-sulfobenzene-1,3-dicarboxylic acid 5-sulfobenzene-1,3-dicarboxylic acid 22326-31-4 OC(=O)C1=CC(=CC(=C1)C(O)=O)S(O)(=O)=O InChI=1S/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15) CARJPEPCULYFFP-UHFFFAOYSA-N belongs to the class of organic compounds known as 3-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 3-position of the benzene group. 3-sulfobenzoic acids Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Aromatic homomonocyclic compounds 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives M-phthalic acid and derivatives Organic oxides Organooxygen compounds Organosulfonic acids Sulfonyls 1-sulfo,2-unsubstituted aromatic compound 3-sulfobenzoic acid Aromatic homomonocyclic compound Arylsulfonic acid or derivatives Benzenesulfonyl group Benzoic acid Benzoic acid or derivatives Benzoyl Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Meta_phthalic_acid Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organooxygen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Sulfonyl logp -0.45 ALOGPS logs -1.84 ALOGPS solubility 3.57e+00 g/l ALOGPS melting_point Mp 258° (anhyd.) logp 0.47 ChemAxon pka_strongest_acidic -2.9 ChemAxon iupac 5-sulfobenzene-1,3-dicarboxylic acid ChemAxon average_mass 246.194 ChemAxon mono_mass 245.983423236 ChemAxon smiles OC(=O)C1=CC(=CC(=C1)C(O)=O)S(O)(=O)=O ChemAxon formula C8H6O7S ChemAxon inchi InChI=1S/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15) ChemAxon inchikey CARJPEPCULYFFP-UHFFFAOYSA-N ChemAxon polar_surface_area 128.97 ChemAxon refractivity 51.19 ChemAxon polarizability 20.6 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15645 Specdb::CMs 42978 Specdb::CMs 169364 Specdb::NmrOneD 115418 Specdb::NmrOneD 115419 Specdb::NmrOneD 115420 Specdb::NmrOneD 115421 Specdb::NmrOneD 115422 Specdb::NmrOneD 115423 Specdb::NmrOneD 115424 Specdb::NmrOneD 115425 Specdb::NmrOneD 115426 Specdb::NmrOneD 115427 Specdb::NmrOneD 115428 Specdb::NmrOneD 115429 Specdb::NmrOneD 115430 Specdb::NmrOneD 115431 Specdb::NmrOneD 115432 Specdb::NmrOneD 115433 Specdb::NmrOneD 115434 Specdb::NmrOneD 115435 Specdb::NmrOneD 115436 Specdb::NmrOneD 115437 Specdb::MsMs 89871 Specdb::MsMs 89872 Specdb::MsMs 89873 Specdb::MsMs 152898 Specdb::MsMs 152899 Specdb::MsMs 152900 Specdb::MsMs 2469939 Specdb::MsMs 2469940 Specdb::MsMs 2469941 Specdb::MsMs 2492573 Specdb::MsMs 2492574 Specdb::MsMs 2492575 HMDB32822 #<Reference:0x000055ce33640918>