cyanomethanesulfonyl chloride

• ChemBase ID: 261377
• Molecular Formular: C2H2ClNO2S
• Molecular Mass: 139.56078
• Monoisotopic Mass: 138.94947699
• SMILES: S(=O)(=O)(CC#N)Cl
• Canonical SMILES: N#CCS(=O)(=O)Cl
• InChI: InChI=1S/C2H2ClNO2S/c3-7(5,6)2-1-4/h2H2
• InChIKey: QSOXEHOYDPAXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyanomethanesulfonyl chloride
• IUPAC Traditional name: cyanomethanesulfonyl chloride
• Synonyms: cyanomethanesulfonyl chloride

Database IDs

• MDL Number: MFCD11646184
• PubChem SID: 164317287
• PubChem CID: 13142426

CALCULATED PROPERTIES

• Acid pKa: 7.8650475
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2043435
• LogD (pH = 7.4): -0.33016795
• Log P: -0.20247743
• Molar Refractivity: 25.5385 cm^3
• Polarizability: 10.60847 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 216°C
• Hydrophobicity(logP): -1.837

Product Information

• Purity: 95%