1-cyanopropane-1-sulfonyl chloride

• ChemBase ID: 283922
• Molecular Formular: C4H6ClNO2S
• Molecular Mass: 167.61394
• Monoisotopic Mass: 166.98077712
• SMILES: S(=O)(=O)(C(C#N)CC)Cl
• Canonical SMILES: CCC(S(=O)(=O)Cl)C#N
• InChI: InChI=1S/C4H6ClNO2S/c1-2-4(3-6)9(5,7)8/h4H,2H2,1H3
• InChIKey: XNKGVAIQZSCBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyanopropane-1-sulfonyl chloride
• IUPAC Traditional name: 1-cyanopropane-1-sulfonyl chloride
• Synonyms: 1-cyanopropane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16080496
• PubChem SID: 180669453
• PubChem CID: 54478637

CALCULATED PROPERTIES

• Acid pKa: 8.741635
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8885606
• LogD (pH = 7.4): 0.86949086
• Log P: 0.8888092
• Molar Refractivity: 34.5564 cm^3
• Polarizability: 14.19444 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.999

Product Information

• Purity: 95%