2-chloroprop-2-ene-1-sulfonyl chloride

• ChemBase ID: 247256
• Molecular Formular: C3H4Cl2O2S
• Molecular Mass: 175.03366
• Monoisotopic Mass: 173.93090573
• SMILES: S(=O)(=O)(CC(=C)Cl)Cl
• Canonical SMILES: ClC(=C)CS(=O)(=O)Cl
• InChI: InChI=1S/C3H4Cl2O2S/c1-3(4)2-8(5,6)7/h1-2H2
• InChIKey: QRMCMHTWSHURKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroprop-2-ene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloroprop-2-ene-1-sulfonyl chloride
• Synonyms: 2-chloroprop-2-ene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200380
• PubChem SID: 164303166
• PubChem CID: 13971496

CALCULATED PROPERTIES

• Acid pKa: 14.95746
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9252249
• LogD (pH = 7.4): 0.9252249
• Log P: 0.9252249
• Molar Refractivity: 34.1059 cm^3
• Polarizability: 14.14636 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.044

Product Information

• Purity: 95%