4156 1 2 3 4 5 6 7 8 9 10 11 12 16 8 8 8 6 6 1 1 1 1 1 1 1 1 1 1 2 5 5 5 6 6 6 2 3 4 5 6 7 8 9 10 11 12 1 2 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 2.866 3.732 2.366 3.366 2 4.5981 1.69 1.4631 2.31 4.2881 5.135 4.9081 0 0.5 0.866 -0.866 -0.5 0 0.0369 -0.81 -1.0369 -0.5369 -0.31 0.5369 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371804030004000000000000000000000000000000000000000000000000000000000000012040000000000000000028200000000020000000000700000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl methanesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methanesulfonic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl methanesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl methanesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl methanesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methanesulfonic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MBABOKRGFJTBAE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 110.00376522 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C2H6O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 110.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COS(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COS(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 110.00376522 6 0 0 0 0 0 0 0 1 -1