18696047 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 16 8 8 8 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 2 5 5 5 6 6 7 7 7 8 9 10 10 11 11 11 12 13 13 14 14 15 16 16 16 2 3 4 8 28 6 8 10 9 13 9 11 12 14 17 12 18 16 19 20 21 15 22 15 23 24 25 26 27 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 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 3 3 2 4 3.866 3.866 5.666 3 4.76 4.76 6.5301 5.666 3 2.134 2.134 7.3981 4.7528 4.7528 6.9268 6.1298 6.2018 3 1.597 1.597 7.0901 7.9362 7.706 2.4631 -0.8623 -1.8623 -0.8623 -0.8623 0.6377 1.6377 1.6585 0.1377 2.1723 0.103 2.1618 0.6169 2.1377 0.6377 1.6377 1.6652 2.7923 -0.517 2.6383 2.6352 0.3048 2.7577 0.3277 1.9477 1.127 1.3572 2.2033 -2.1723 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 7 7 8 10 13 14 6 8 10 9 13 9 12 14 12 15 15 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 331 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 2 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 6-ethylnaphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-ethyl-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-ethylnaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-ethylnaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-ethylnaphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-ethylnaphthalene-1-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H12O3S/c1-2-9-6-7-11-10(8-9)4-3-5-12(11)16(13,14)15/h3-8H,2H2,1H3,(H,13,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JDTUSSZRMKNPJA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.05071541 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H12O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC2=C(C=C1)C(=CC=C2)S(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC2=C(C=C1)C(=CC=C2)S(=O)(=O)O 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 2021.05.07 236.05071541 16 0 0 0 0 0 0 0 1 -1