methyl 2-(cyanomethanesulfonyl)benzoate

• ChemBase ID: 82355
• Molecular Formular: C10H9NO4S
• Molecular Mass: 239.24776
• Monoisotopic Mass: 239.02522877
• SMILES: S(=O)(=O)(c1ccccc1C(=O)OC)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C10H9NO4S/c1-15-10(12)8-4-2-3-5-9(8)16(13,14)7-6-11/h2-5H,7H2,1H3
• InChIKey: GSBCUUXSBJVYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(cyanomethanesulfonyl)benzoate
• IUPAC Traditional name: methyl 2-(cyanomethanesulfonyl)benzoate
• Synonyms: methyl 2-[(cyanomethyl)sulphonyl]benzoate

Database IDs

• CAS Number: 175137-52-7
• MDL Number: MFCD00068077
• PubChem SID: 162069474
• PubChem CID: 637682

CALCULATED PROPERTIES

• Acid pKa: 16.504112
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.80953115
• LogD (pH = 7.4): 0.80953115
• Log P: 0.80953115
• Molar Refractivity: 56.9018 cm^3
• Polarizability: 22.50871 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true