3,5-dichlorophenyl 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonate

• ChemBase ID: 81263
• Molecular Formular: C11H9Cl3N2O3S
• Molecular Mass: 355.62476
• Monoisotopic Mass: 353.9399462
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Oc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1)Cl)OS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C11H9Cl3N2O3S/c1-6-10(11(14)16(2)15-6)20(17,18)19-9-4-7(12)3-8(13)5-9/h3-5H,1-2H3
• InChIKey: LLPSDOKXLSUXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichlorophenyl 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonate
• IUPAC Traditional name: 3,5-dichlorophenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate
• Synonyms: 3,5-dichlorophenyl 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonate

Database IDs

• MDL Number: MFCD00120997
• PubChem SID: 162068382
• PubChem CID: 2777135

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2764337
• LogD (pH = 7.4): 3.2764463
• Log P: 3.2764466
• Molar Refractivity: 88.8508 cm^3
• Polarizability: 31.012653 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true