161915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 1 13 -1 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 2 3 5 8 8 13 6 7 10 14 11 15 16 17 10 11 12 18 19 20 21 22 2 2 1 1 1 3 2 1 1 1 2 1 1 1 2 1 1 1 1 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 3 4 2 3.866 3 3.866 2.134 3 3 3.866 2.134 3 4.732 4.403 1.597 2.788 2.3894 4.403 1.597 2.38 3 3.62 1 1 1 2.5 0 -0.5 -0.5 2 -2 -1.5 -1.5 -3 3 -0.19 -0.19 2.5826 1.8923 -1.81 -1.81 -3 -3.62 -3 8 8 8 8 8 8 5 5 6 7 9 9 6 7 10 11 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 298 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000400000000000000000000000000000000000300000000000000000010000001C04000000000C00805804B2018200000A9002204200704A0000600810088818000088082022A011108020002080000888070080000E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(isocyanomethylsulfonyl)-4-methyl-benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(isocyanomethylsulfonyl)-4-methylbenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(isocyanomethylsulfonyl)-4-methylbenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(isocyanomethylsulfonyl)-4-methylbenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(isocyanomethylsulfonyl)-4-methyl-benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(isocyanomethylsulfonyl)-4-methyl-benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H9NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6H,7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CFOAUYCPAUGDFF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.03539970 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H9NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)C[N+]#[C-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)C[N+]#[C-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.03539970 13 0 0 0 0 0 0 0 1 -1