69594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 16 16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 8 8 9 9 10 10 11 11 12 13 14 14 15 13 4 5 8 10 6 7 9 11 19 20 21 22 12 13 12 14 16 15 15 17 18 1 2 2 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 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 6.8671 5.135 3.403 4.135 6.135 3.903 2.903 5.135 2.5369 5.135 4.269 4.269 6.001 5.135 6.001 3.732 5.135 6.538 4.5981 5.672 2.5369 2 0.405 1.405 -1.595 1.405 1.405 -2.461 -0.729 2.405 -2.095 0.405 -1.095 -0.095 -0.095 -1.595 -1.095 0.215 -2.215 -1.405 2.715 2.715 -2.715 -1.785 8 8 8 8 8 8 10 10 11 11 13 14 12 13 12 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 421 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371806338006400000000000000000000000000000000003000000000000000000100000018061040000008028050203001800000028000204200704200102005000888180002880820228113108020002080000888070000000000020000400000800004000080000100000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chlorobenzene-1,3-disulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chlorobenzene-1,3-disulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chlorobenzene-1,3-disulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chlorobenzene-1,3-disulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloranylbenzene-1,3-disulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chlorobenzene-1,3-disulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H7ClN2O4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,8,10,11)(H2,9,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NENBAISIHCWPKP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.9535767 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H7ClN2O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1S(=O)(=O)N)S(=O)(=O)N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1S(=O)(=O)N)S(=O)(=O)N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 137 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.9535767 15 0 0 0 0 0 0 0 1 -1