1-cyanoethane-1-sulfonyl chloride

• ChemBase ID: 283974
• Molecular Formular: C3H4ClNO2S
• Molecular Mass: 153.58736
• Monoisotopic Mass: 152.96512705
• SMILES: S(=O)(=O)(C(C#N)C)Cl
• Canonical SMILES: CC(S(=O)(=O)Cl)C#N
• InChI: InChI=1S/C3H4ClNO2S/c1-3(2-5)8(4,6)7/h3H,1H3
• InChIKey: SRCZKNRKHJHVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyanoethane-1-sulfonyl chloride
• IUPAC Traditional name: 1-cyanoethanesulfonyl chloride
• Synonyms: 1-cyanoethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16077345
• PubChem SID: 180669505
• PubChem CID: 15259931

CALCULATED PROPERTIES

• Acid pKa: 8.117131
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36524048
• LogD (pH = 7.4): 0.29016894
• Log P: 0.3662868
• Molar Refractivity: 30.0324 cm^3
• Polarizability: 12.395988 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.528

Product Information

• Purity: 95%