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

• ChemBase ID: 81259
• Molecular Formular: C11H10Cl2N2O3S
• Molecular Mass: 321.1797
• Monoisotopic Mass: 319.97891855
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Oc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C11H10Cl2N2O3S/c1-7-10(11(13)15(2)14-7)19(16,17)18-9-5-3-8(12)4-6-9/h3-6H,1-2H3
• InChIKey: ODSLIDLIKRIZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00120994
• PubChem SID: 162068378
• PubChem CID: 2777132

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.672389
• LogD (pH = 7.4): 2.6724017
• Log P: 2.672402
• Molar Refractivity: 84.046 cm^3
• Polarizability: 29.04099 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true