2-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methanesulfonyl]acetic acid

• ChemBase ID: 283582
• Molecular Formular: C8H11ClN2O4S
• Molecular Mass: 266.70194
• Monoisotopic Mass: 266.01280552
• SMILES: n1(nc(c(c1C)Cl)C)CS(=O)(=O)CC(=O)O
• Canonical SMILES: OC(=O)CS(=O)(=O)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C8H11ClN2O4S/c1-5-8(9)6(2)11(10-5)4-16(14,15)3-7(12)13/h3-4H2,1-2H3,(H,12,13)
• InChIKey: PSLOTKRMKSLYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methanesulfonyl]acetic acid
• IUPAC Traditional name: (4-chloro-3,5-dimethylpyrazol-1-yl)methanesulfonylacetic acid
• Synonyms: 2-{[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methane]sulfonyl}acetic acid

Database IDs

• MDL Number: MFCD05862148
• PubChem SID: 180669113
• PubChem CID: 19576768

CALCULATED PROPERTIES

• Acid pKa: 3.2101061
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4339051
• LogD (pH = 7.4): -3.5495894
• Log P: -0.4351195
• Molar Refractivity: 68.6543 cm^3
• Polarizability: 23.05091 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.769

Product Information

• Purity: 95%