2-cyano-2,2-dimethylethane-1-sulfonyl chloride

• ChemBase ID: 246415
• Molecular Formular: C5H8ClNO2S
• Molecular Mass: 181.64052
• Monoisotopic Mass: 180.99642718
• SMILES: S(=O)(=O)(CC(C#N)(C)C)Cl
• Canonical SMILES: N#CC(CS(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C5H8ClNO2S/c1-5(2,3-7)4-10(6,8)9/h4H2,1-2H3
• InChIKey: DOPCRGLDAAXZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-2,2-dimethylethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-cyano-2,2-dimethylethanesulfonyl chloride
• Synonyms: 2-cyano-2,2-dimethylethane-1-sulfonyl chloride

Database IDs

• PubChem SID: 164302325
• PubChem CID: 71757988

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8291575
• LogD (pH = 7.4): 0.8291575
• Log P: 0.8291575
• Molar Refractivity: 39.0658 cm^3
• Polarizability: 16.000034 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.808

Product Information

• Purity: 95%