59346227 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 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 1 1 1 1 1 1 2 5 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 2 3 4 8 15 6 7 9 16 8 10 11 17 18 12 19 20 21 13 22 23 24 25 14 26 14 27 28 29 30 31 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 6 7 9 16 3 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 5.4641 5.4641 6.4641 4.4641 3.732 4.5981 2.866 5.4641 3.732 4.5981 2 6.3301 5.4641 6.3301 6.3301 4.269 2.4675 3.2646 4.352 3.732 3.112 4.0611 2.31 1.4631 1.69 6.8671 5.4641 6.8671 6.6401 6.8671 6.0201 0.75 1.75 0.75 0.75 -0.25 -0.75 -0.75 -0.25 0.75 -1.75 -0.25 -0.75 -2.25 -1.75 2.25 0.06 -1.225 -1.225 0.75 1.37 0.75 -2.06 0.2869 0.06 -0.7869 -0.44 -2.87 -2.06 1.7131 2.56 2.7869 3 8 8 8 8 8 8 5 6 6 8 10 12 13 9 8 10 12 13 14 14 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 279 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 0 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 00000371E0703000400000000000000000000000000000000000300000000000000000010000001A04000000000D008058023201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E80000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-sec-butylbenzenesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butan-2-ylbenzenesulfonic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-butan-2-ylbenzenesulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-butan-2-ylbenzenesulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-butan-2-ylbenzenesulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-sec-butylbenzenesulfonic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H16O3S/c1-4-9(2)10-7-5-6-8-11(10)15(12,13)14-3/h5-9H,4H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TUJPWZOSFCEQRF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.08201554 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H16O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C1=CC=CC=C1S(=O)(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C1=CC=CC=C1S(=O)(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 51.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.08201554 15 1 0 1 0 0 0 0 1 -1