3057042 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 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 1 1 1 1 1 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 14 15 15 15 3 4 5 13 12 31 7 9 12 13 8 14 15 10 11 16 10 17 18 19 20 12 21 22 23 24 25 26 27 28 29 30 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 9 12 13 3 1 8 7 10 11 16 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 3.7147 5.6137 2.7489 3.9735 4.6806 3.7147 3.2369 3.9735 2.342 2 5.3725 5.1137 3.4559 3.3415 2.3234 4.1935 1.7636 2.5765 1.8057 1.4142 5.9664 5.5674 2.948 4.0759 3.9581 3.4063 2.7248 2.5756 1.757 2.0712 2.5883 -1.9545 -1.3975 -2.2134 -2.9204 -1.6957 -0.0226 1.9259 0.9433 -0.6147 0.325 0.4345 -0.5315 -0.9886 2.9204 2.3326 1.7643 -0.838 -1.1886 0.9138 0.1218 0.2567 1.023 -0.633 -0.9886 2.8556 3.537 2.9852 2.899 2.5848 1.7662 -2.8122 3 5 6 8 13 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 404 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703800400000000000000000000000000183000000300000000000000000000000001A04000800000F0484C0008200000000820800801000704000000000000000010000000000120000000000000000000000010888C08F80000000000000008000000000000001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4S)-7,7-dimethyl-2-oxo-norbornan-1-yl]methanesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4<I>S</I>)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4S)-7,7-dimethyl-2-oxidanylidene-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4S)-2-keto-7,7-dimethyl-norbornan-1-yl]methanesulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MIOPJNTWMNEORI-BYDSUWOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.07693016 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H16O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1([C@H]2CCC1(C(=O)C2)CS(=O)(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.07693016 15 2 1 1 0 0 0 0 1 -1