(2-cyanophenyl)methanesulfonyl chloride

• ChemBase ID: 250658
• Molecular Formular: C8H6ClNO2S
• Molecular Mass: 215.65674
• Monoisotopic Mass: 214.98077712
• SMILES: S(=O)(=O)(Cc1c(C#N)cccc1)Cl
• Canonical SMILES: N#Cc1ccccc1CS(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO2S/c9-13(11,12)6-8-4-2-1-3-7(8)5-10/h1-4H,6H2
• InChIKey: OJOPRZBXIJOTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyanophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (2-cyanophenyl)methanesulfonyl chloride
• Synonyms: (2-cyanophenyl)methanesulfonyl chloride

Database IDs

• CAS Number: 51045-34-2
• MDL Number: MFCD07355846
• PubChem SID: 164306568
• PubChem CID: 14275690

CALCULATED PROPERTIES

• Acid pKa: 17.28881
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5377812
• LogD (pH = 7.4): 1.5377812
• Log P: 1.5377812
• Molar Refractivity: 50.5612 cm^3
• Polarizability: 20.126127 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.0080

Product Information

• Purity: 95%; 95+%