1.0 2020-03-10 17:02:48 UTC 2020-04-22 18:56:40 UTC BMDB0096198 BMDB96198 Indole-3-carboxilic acid-O-sulphate Indole-3-carboxilate-O-sulfate Indole-3-carboxilate-O-sulphate Indole-3-carboxilic acid-O-sulfuric acid Indole-3-carboxilic acid-O-sulphuric acid (1H-Indole-3-carbonyloxy)sulfonate (1H-Indole-3-carbonyloxy)sulphonate (1H-Indole-3-carbonyloxy)sulphonic acid C9H7NO5S 241.221 241.004493029 (1H-indole-3-carbonyloxy)sulfonic acid 1H-indole-3-carbonyloxysulfonic acid OS(=O)(=O)OC(=O)C1=CNC2=C1C=CC=C2 InChI=1S/C9H7NO5S/c11-9(15-16(12,13)14)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,12,13,14) BXPGPYRRSKPDOZ-UHFFFAOYSA-N belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxylic acids and derivatives Azacyclic compounds Benzenoids Carboxylic acid salts Heteroaromatic compounds Hydrocarbon derivatives Indoles Monocarboxylic acids and derivatives Organic oxides Organic salts Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Pyrrole carboxylic acids and derivatives Substituted pyrroles Sulfuric acid monoesters Vinylogous amides Aromatic heteropolycyclic compound Azacycle Benzenoid Carboxylic acid derivative Carboxylic acid salt Heteroaromatic compound Hydrocarbon derivative Indole Indolecarboxylic acid derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic sulfuric acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Pyrrole-3-carboxylic acid or derivatives Substituted pyrrole Sulfuric acid ester Sulfuric acid monoester Vinylogous amide Aromatic heteropolycyclic compounds logp -0.33 ALOGPS logs -2.82 ALOGPS logp 1.45 ChemAxon pka_strongest_acidic -1.9 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac (1H-indole-3-carbonyloxy)sulfonic acid ChemAxon average_mass 241.221 ChemAxon mono_mass 241.004493029 ChemAxon smiles OS(=O)(=O)OC(=O)C1=CNC2=C1C=CC=C2 ChemAxon formula C9H7NO5S ChemAxon inchi InChI=1S/C9H7NO5S/c11-9(15-16(12,13)14)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,12,13,14) ChemAxon inchikey BXPGPYRRSKPDOZ-UHFFFAOYSA-N ChemAxon polar_surface_area 96.46 ChemAxon refractivity 54.68 ChemAxon polarizability 21.64 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 2 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::MsMs 918067 Specdb::MsMs 918068 Specdb::MsMs 918069 Specdb::MsMs 967201 Specdb::MsMs 967202 Specdb::MsMs 967203 Specdb::MsMs 3224194 Specdb::MsMs 3224195 Specdb::MsMs 3224196 Specdb::MsMs 3224197 Specdb::MsMs 3224198 Specdb::MsMs 3224199 Specdb::NmrOneD 55382 Specdb::NmrOneD 55383 Specdb::NmrOneD 55384 Specdb::NmrOneD 55385 Specdb::NmrOneD 55386 Specdb::NmrOneD 55387 Specdb::NmrOneD 55388 Specdb::NmrOneD 55389 Specdb::NmrOneD 55390 Specdb::NmrOneD 55391 Specdb::NmrOneD 55392 Specdb::NmrOneD 55393 Specdb::NmrOneD 55394 Specdb::NmrOneD 55395 Specdb::NmrOneD 55396 Specdb::NmrOneD 55397 Specdb::NmrOneD 55398 Specdb::NmrOneD 55399 Specdb::NmrOneD 55400 Specdb::NmrOneD 55401 Specdb::CMs 36916 Specdb::CMs 173875 89621 124202109