4-(cyanomethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 285754
• Molecular Formular: C8H6ClNO2S
• Molecular Mass: 215.65674
• Monoisotopic Mass: 214.98077712
• SMILES: S(=O)(=O)(c1ccc(cc1)CC#N)Cl
• Canonical SMILES: N#CCc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
• InChIKey: SNDFTKIOAMPBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(cyanomethyl)benzenesulfonyl chloride
• Synonyms: 4-(cyanomethyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16705092
• PubChem SID: 180671285
• PubChem CID: 23458114

CALCULATED PROPERTIES

• Acid pKa: 13.195996
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6152459
• LogD (pH = 7.4): 1.6152453
• Log P: 1.615246
• Molar Refractivity: 50.5391 cm^3
• Polarizability: 19.947332 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.408

Product Information

• Purity: 95%