4-cyanobutane-1-sulfonyl chloride

• ChemBase ID: 264971
• Molecular Formular: C5H8ClNO2S
• Molecular Mass: 181.64052
• Monoisotopic Mass: 180.99642718
• SMILES: S(=O)(=O)(Cl)CCCCC#N
• Canonical SMILES: N#CCCCCS(=O)(=O)Cl
• InChI: InChI=1S/C5H8ClNO2S/c6-10(8,9)5-3-1-2-4-7/h1-3,5H2
• InChIKey: DRTLCNOBWNMKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanobutane-1-sulfonyl chloride
• IUPAC Traditional name: 4-cyanobutane-1-sulfonyl chloride
• Synonyms: 4-cyanobutane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD14684119
• PubChem SID: 164320881
• PubChem CID: 47002337

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46338674
• LogD (pH = 7.4): 0.46338674
• Log P: 0.46338674
• Molar Refractivity: 39.3463 cm^3
• Polarizability: 15.999933 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.363

Product Information

• Purity: 95%