3-cyanopropane-1-sulfonyl chloride

• ChemBase ID: 260796
• Molecular Formular: C4H6ClNO2S
• Molecular Mass: 167.61394
• Monoisotopic Mass: 166.98077712
• SMILES: S(=O)(=O)(Cl)CCCC#N
• Canonical SMILES: N#CCCCS(=O)(=O)Cl
• InChI: InChI=1S/C4H6ClNO2S/c5-9(7,8)4-2-1-3-6/h1-2,4H2
• InChIKey: PTVSSIRXMQCMPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanopropane-1-sulfonyl chloride
• IUPAC Traditional name: 3-cyanopropane-1-sulfonyl chloride
• Synonyms: 3-cyanopropane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD11644020
• PubChem SID: 164316706
• PubChem CID: 43244747

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.018818077
• LogD (pH = 7.4): 0.018818077
• Log P: 0.018818077
• Molar Refractivity: 34.7453 cm^3
• Polarizability: 14.193246 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.196

Product Information

• Purity: 95%