70590464 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 16 8 8 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 2 -1 1 1 1 4 4 4 5 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 10 6 7 8 8 9 17 18 11 19 20 12 21 22 23 10 13 14 24 25 26 27 28 29 15 30 16 31 16 32 33 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 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 7.1962 8.0622 6.3301 3.732 5.4641 2.866 3.732 4.5981 6.3301 7.1962 2 2.866 6.3301 8.0622 7.1962 8.0622 5.8626 5.0656 2.4675 3.2646 4.3426 3.9441 4.5981 2.31 1.4631 1.69 3.176 2.3291 2.556 5.7932 8.5991 7.1962 8.5991 1.25 1.75 1.75 0.25 0.25 -0.25 1.25 -0.25 -0.25 0.25 0.25 1.75 -1.25 -0.25 -1.75 -1.25 0.7249 0.7249 -0.7249 -0.7249 1.1423 1.8326 -0.87 0.7869 0.56 -0.2869 2.2869 2.06 1.2131 -1.56 0.06 -2.37 -1.56 8 8 8 8 8 8 9 9 10 13 14 15 10 13 14 15 16 16 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 249 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 00000371E0703000400000000000000000000000000000000000300000000000000000010000001804000000000C008058003201800000028002204200604200402000000888180000880820228011108020002080000888070080800E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethylpent-2-enyl)benzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethylpent-2-enyl)benzenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethylpent-2-enyl)benzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethylpent-2-enyl)benzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethylpent-2-enyl)benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethylpent-2-enyl)benzenesulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O2S/c1-3-11(4-2)9-10-12-7-5-6-8-13(12)16(14)15/h5-9H,3-4,10H2,1-2H3,(H,14,15)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SAFLSXJARYIQQN-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.09492595 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H17O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=CCC1=CC=CC=C1S(=O)[O-])CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=CCC1=CC=CC=C1S(=O)[O-])CC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 59.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.09492595 16 0 0 0 0 0 0 0 1 -1