1-(2-methanesulfonylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 271949
• Molecular Formular: C11H10N2O4S
• Molecular Mass: 266.2731
• Monoisotopic Mass: 266.03612781
• SMILES: n1(ncc(c1)C(=O)O)c1c(S(=O)(=O)C)cccc1
• Canonical SMILES: OC(=O)c1cnn(c1)c1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C11H10N2O4S/c1-18(16,17)10-5-3-2-4-9(10)13-7-8(6-12-13)11(14)15/h2-7H,1H3,(H,14,15)
• InChIKey: FEHVIIQOIDBVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methanesulfonylphenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(2-methanesulfonylphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16426282
• PubChem SID: 164327859
• PubChem CID: 50989315

CALCULATED PROPERTIES

• Acid pKa: 3.415664
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5180703
• LogD (pH = 7.4): -2.8426018
• Log P: 0.55695575
• Molar Refractivity: 65.6795 cm^3
• Polarizability: 25.78931 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 0.774

Product Information

• Purity: 95%