4-[(cyanomethanesulfonyl)methyl]benzoic acid

• ChemBase ID: 244652
• Molecular Formular: C10H9NO4S
• Molecular Mass: 239.24776
• Monoisotopic Mass: 239.02522877
• SMILES: S(=O)(=O)(CC#N)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: N#CCS(=O)(=O)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H9NO4S/c11-5-6-16(14,15)7-8-1-3-9(4-2-8)10(12)13/h1-4H,6-7H2,(H,12,13)
• InChIKey: YJGKMKJXCJYKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyanomethanesulfonyl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(cyanomethanesulfonyl)methyl]benzoic acid
• Synonyms: 4-{[(cyanomethyl)sulfonyl]methyl}benzoic acid

Database IDs

• MDL Number: MFCD06382017
• PubChem SID: 164300562
• PubChem CID: 2471310

CALCULATED PROPERTIES

• Acid pKa: 4.0650167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2226415
• LogD (pH = 7.4): -2.9869692
• Log P: 0.22577333
• Molar Refractivity: 57.1337 cm^3
• Polarizability: 22.299511 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.26

Product Information

• Purity: 95%