23687323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 11 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 1 3 -1 1 1 1 1 2 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 3 4 5 11 3 7 9 10 15 8 12 11 16 17 18 19 20 21 22 13 14 23 14 24 25 1 2 2 1 7 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 4.5981 5.4641 4.5981 5.5981 3.5981 2.866 3.732 3.732 2.866 2 4.5981 4.5981 5.4641 5.4641 2.866 3.1951 2.246 2.866 3.486 2.31 1.4631 1.69 4.5981 6.001 6.001 1.25 2.75 2.25 1.25 1.25 -1.75 -1.25 -0.25 -2.75 -1.25 0.25 -1.75 -0.25 -1.25 -1.13 0.06 -2.75 -3.37 -2.75 -0.7131 -0.94 -1.7869 -2.37 0.06 -1.56 8 8 8 8 8 8 7 7 8 11 12 13 8 12 11 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 256 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703020400000000000000000000000000000000000300000000000000000010000001804000000000D008058003201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E80000080000000000000010000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-isopropylbenzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-propan-2-ylbenzenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-propan-2-ylbenzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-propan-2-ylbenzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-propan-2-ylbenzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-isopropylbesylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H12O3S.Na/c1-7(2)8-4-3-5-9(6-8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AOHCANAFQBWHJE-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.03265966 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H11NaO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC(=CC=C1)S(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC(=CC=C1)S(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.03265966 14 0 0 0 0 0 0 0 2 -1