58704017 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 16 8 8 8 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 6 -1 1 2 2 2 2 3 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 6 3 4 5 13 28 7 9 10 8 16 17 11 12 18 19 20 21 22 23 13 24 14 25 15 15 26 27 6 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 4.732 4.732 5.732 3.732 3 3 3.866 2 4 3.866 4.732 4.732 5.5981 5.5981 2.788 2.3894 2 1.38 2 4 4.62 4 3.3291 4.732 6.135 6.135 5.269 -3.155 1.845 2.845 1.845 1.845 -2.155 -1.155 -0.655 -2.155 -2.155 0.345 -1.155 0.845 -0.655 0.345 -0.5724 -1.2627 -1.535 -2.155 -2.775 -2.775 -2.155 -1.535 0.655 -1.775 -0.965 0.655 3.155 8 8 8 8 8 8 8 8 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 269 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371C0703000400000040000000000000000000000000000300000000000000000010000001804000800000C008058003201800000828002204200704200402000000888180000880820228011108020002080000888070080C00E00000080000000000000010000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 cuprous;3-(2-methylpropyl)benzenesulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 copper(1+);3-(2-methylpropyl)benzenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 copper(1+);3-(2-methylpropyl)benzenesulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 copper(1+);3-(2-methylpropyl)benzenesulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 copper(1+);3-(2-methylpropyl)benzenesulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 cuprous;3-(2-methylpropyl)besylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H13O3S.Cu/c1-8(2)6-9-4-3-5-10(7-9)14(11,12)13;/h3-5,7H,6H2,1-2H3,(H,11,12,13);/q-1;+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OTNKCEGPBSRELU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.988138 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H13CuO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.82 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[C-](C)CC1=CC(=CC=C1)S(=O)(=O)O.[Cu+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C-](C)CC1=CC(=CC=C1)S(=O)(=O)O.[Cu+] 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 2021.05.07 275.988138 15 0 0 0 0 0 0 0 2 -1