1214500 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 35 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 5 -1 8 1 1 2 2 2 2 5 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 17 18 18 19 20 14 3 4 9 10 8 8 10 20 19 11 13 16 12 21 14 17 15 22 15 23 18 24 25 26 27 19 28 20 29 1 2 2 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 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 3.732 3.732 4.732 2.732 4.5981 2.866 2.866 3.732 3.732 3.732 2.866 2.866 4.5981 3.732 4.5981 4.5981 2 4.5981 3.732 2.866 2.3291 5.135 5.135 5.135 1.69 1.4631 2.31 5.135 2.3291 -4.25 -0.25 -0.25 -0.25 4.25 4.25 1.25 3.75 -1.25 0.75 -1.75 -2.75 -1.75 -3.25 -2.75 1.25 -3.25 2.25 2.75 2.25 -1.44 -1.44 -3.06 0.94 -2.7131 -3.56 -3.7869 2.56 2.56 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 10 11 12 13 14 16 18 19 10 20 11 13 16 12 14 15 15 18 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 459 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C07338004010000000000000000000000000000000003C400000000000000001C000001C0444000001AC08C15A043EC19218500AA10234674770CAD020711A3428D8383874BA0860E2E09191942008608080E8CA171080000E00010080000080000002010000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromo-3-methyl-phenyl)sulfonyl-5-nitro-pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromanyl-3-methyl-phenyl)sulfonyl-5-nitro-pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromo-3-methyl-phenyl)sulfonyl-5-nitro-pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H9BrN2O4S/c1-8-6-10(3-4-11(8)13)20(18,19)12-5-2-9(7-14-12)15(16)17/h2-7H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UQUGYQARDRNJPP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 355.94664 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H9BrN2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)S(=O)(=O)C2=NC=C(C=C2)[N+](=O)[O-])Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)S(=O)(=O)C2=NC=C(C=C2)[N+](=O)[O-])Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 355.94664 20 0 0 0 0 0 0 0 1 1