8479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 6 6 7 7 8 8 9 9 10 11 2 3 4 6 18 9 16 17 7 8 10 12 11 13 10 11 14 15 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 3 3 4 2 3 3 3.866 2.134 3 3.866 2.134 4.403 1.597 4.403 1.597 2.4631 3.5369 3.5369 1.5 2.5 1.5 1.5 -2.5 0.5 -0 0 -1.5 -1 -1 0.31 0.31 -1.31 -1.31 -2.81 -2.81 2.81 8 8 8 8 8 8 6 6 7 8 9 9 7 8 10 11 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 211 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180623000400000000000000000000000000000000000300000000000000000010000001C0410080000080881500030C180400082800024424070C2004020020008881800648808202280919180200060900008C8071000000000040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-aminobenzenesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-aminobenzenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-aminobenzenesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-aminobenzenesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-azanylbenzenesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-aminobesylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HVBSAKJJOYLTQU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 173.01466426 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H7NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 173.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 173.01466426 11 0 0 0 0 0 0 0 1 -1