1550927 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 16 17 17 17 3 4 5 11 10 27 7 8 10 9 18 12 13 14 17 14 15 16 15 19 16 20 21 22 23 24 25 26 1 2 2 1 2 1 1 1 1 1 1 2 1 2 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 23 24 25 26 27 3.7601 2 3.7601 2.7601 4.7601 3.7601 4.5691 3.7601 4.2601 2.9511 3.7601 2.894 4.6261 3.2601 2.894 4.6261 4.8479 5.1588 2.3571 5.163 2.8956 2.3571 5.163 5.3494 5.2123 4.3463 3.2231 -2.5189 1.7598 -3.5189 -2.5189 -2.5189 1.4811 2.0689 0.4811 3.0199 2.0689 -1.5189 -0.0189 -0.0189 3.0199 -1.0189 -1.0189 3.8289 1.8773 0.2911 0.2911 3.5215 -1.3289 -1.3289 3.4645 4.3305 4.1934 -3.8289 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 8 9 10 11 11 12 13 7 10 9 12 13 14 14 15 16 15 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 443 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0733800400000000000000000000000000100000000300000000000000000010000001E0418080000080881D00032C182620082880025525070C204402102001AA8180064C8082022C09191842008609400C8C9471000000000040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(5-methyl-3-oxidanylidene-1H-pyrazol-2-yl)benzenesulfonic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(5-keto-3-methyl-3-pyrazolin-1-yl)besylic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-6,11H,1H3,(H,14,15,16) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VFMNIJOKAXPZLE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 254.036128 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H10N2O4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 254.2624 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 95.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 254.036128 17 0 0 0 0 0 0 0 1 3