1-cyano-1-methylethane-1-sulfonyl chloride

• ChemBase ID: 247883
• Molecular Formular: C4H6ClNO2S
• Molecular Mass: 167.61394
• Monoisotopic Mass: 166.98077712
• SMILES: S(=O)(=O)(C(C#N)(C)C)Cl
• Canonical SMILES: N#CC(S(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C4H6ClNO2S/c1-4(2,3-6)9(5,7)8/h1-2H3
• InChIKey: WYYCQTCXKZJACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-1-methylethane-1-sulfonyl chloride
• IUPAC Traditional name: 1-cyano-1-methylethanesulfonyl chloride
• Synonyms: 1-cyano-1-methylethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200702
• PubChem SID: 164303793
• PubChem CID: 55279680

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7990527
• LogD (pH = 7.4): 0.7990527
• Log P: 0.7990527
• Molar Refractivity: 34.7457 cm^3
• Polarizability: 14.194625 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.219

Product Information

• Purity: 95%