23550194 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 3 4 7 25 6 7 8 10 11 12 9 16 13 15 13 17 14 18 14 19 20 21 22 23 24 1 2 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 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 3 3 2 4 3.866 3.866 3 4.76 5.666 4.76 3 2.134 5.666 2.134 6.5301 4.7528 4.7528 3 1.597 6.2018 1.597 6.2181 7.0659 6.8422 2.4631 -0.8623 -1.8623 -0.8623 -0.8623 0.6377 1.6377 0.1377 0.103 0.6169 2.1723 2.1377 0.6377 1.6585 1.6377 0.1135 -0.517 2.7923 2.7577 0.3277 1.9706 1.9477 -0.4222 -0.1985 0.6493 -2.1723 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 7 8 9 10 11 12 6 7 8 10 11 12 9 13 13 14 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 317 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200704200402000000888180000880820228011108020002080000888070080C00EC0000280001400008000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-methylnaphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-methyl-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-methylnaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-methylnaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-methylnaphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-methylnaphthalene-1-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H10O3S/c1-8-5-6-9-3-2-4-11(10(9)7-8)15(12,13)14/h2-7H,1H3,(H,12,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BXJIZCYGEBTLGO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.03506535 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H10O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C=CC=C2S(=O)(=O)O)C=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C=CC=C2S(=O)(=O)O)C=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 62.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.03506535 15 0 0 0 0 0 0 0 1 -1