3-chloro-2-methylpropane-1-sulfonyl chloride

• ChemBase ID: 286387
• Molecular Formular: C4H8Cl2O2S
• Molecular Mass: 191.07612
• Monoisotopic Mass: 189.96220586
• SMILES: S(=O)(=O)(CC(CCl)C)Cl
• Canonical SMILES: ClCC(CS(=O)(=O)Cl)C
• InChI: InChI=1S/C4H8Cl2O2S/c1-4(2-5)3-9(6,7)8/h4H,2-3H2,1H3
• InChIKey: YLVZLYQJWRKACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methylpropane-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloro-2-methylpropane-1-sulfonyl chloride
• Synonyms: 3-chloro-2-methylpropane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200235
• PubChem SID: 180671918
• PubChem CID: 12589216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1609851
• LogD (pH = 7.4): 1.1609851
• Log P: 1.1609851
• Molar Refractivity: 38.8521 cm^3
• Polarizability: 16.191833 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.013

Product Information

• Purity: 95%