2-[(4-cyanophenyl)methanesulfonyl]acetic acid

• ChemBase ID: 259056
• Molecular Formular: C10H9NO4S
• Molecular Mass: 239.24776
• Monoisotopic Mass: 239.02522877
• SMILES: S(=O)(=O)(CC(=O)O)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C10H9NO4S/c11-5-8-1-3-9(4-2-8)6-16(14,15)7-10(12)13/h1-4H,6-7H2,(H,12,13)
• InChIKey: DGZLPEXTGJUEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-cyanophenyl)methanesulfonyl]acetic acid
• IUPAC Traditional name: (4-cyanophenyl)methanesulfonylacetic acid
• Synonyms: 2-{[(4-cyanophenyl)methane]sulfonyl}acetic acid

Database IDs

• MDL Number: MFCD09937398
• PubChem SID: 164314966
• PubChem CID: 22065318

CALCULATED PROPERTIES

• Acid pKa: 2.816463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2602105
• LogD (pH = 7.4): -3.126395
• Log P: 0.36633775
• Molar Refractivity: 56.6198 cm^3
• Polarizability: 22.463703 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -0.034

Product Information

• Purity: 95%