60196423 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 26 27 28 29 30 31 32 33 34 16 8 8 8 6 6 6 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 1 1 1 1 1 1 2 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 17 18 2 3 4 12 34 6 7 19 20 9 13 11 21 22 9 10 12 23 14 15 17 24 25 16 14 26 27 18 28 18 29 30 31 32 33 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 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 26 27 28 29 30 31 32 33 34 3 3 2 4 6.5301 5.666 7.3981 3.866 4.76 3.866 8.2622 3 5.666 4.76 3 2.134 9.1301 2.134 6.1298 6.9268 7.7984 7.0014 4.7528 7.8618 8.6589 6.2018 4.7528 3 1.597 9.438 9.6682 8.8222 1.597 2.4631 -0.8623 -1.8623 -0.8623 -0.8623 0.1135 0.6169 0.6102 0.6377 0.103 1.6377 0.1068 0.1377 1.6585 2.1723 2.1377 0.6377 0.6035 1.6377 -0.3599 -0.363 1.0836 1.0867 -0.517 -0.3666 -0.3696 1.9706 2.7923 2.7577 0.3277 0.0654 0.9114 1.1416 1.9477 -2.1723 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 8 10 10 12 13 15 16 9 13 9 10 12 14 15 16 14 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 358 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200704200402000000888180000880820228011108020002080000888070080C00EC0000280001400008000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-butylnaphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-butyl-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-butylnaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-butylnaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-butylnaphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-butylnaphthalene-1-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H16O3S/c1-2-3-5-11-8-9-12-6-4-7-14(13(12)10-11)18(15,16)17/h4,6-10H,2-3,5H2,1H3,(H,15,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FHPXUJKXLCUVKJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.08201554 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H16O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=CC2=C(C=CC=C2S(=O)(=O)O)C=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=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 2021.05.07 264.08201554 18 0 0 0 0 0 0 0 1 -1