prop-2-ene-1-sulfonyl chloride

• ChemBase ID: 18623
• Molecular Formular: C3H5ClO2S
• Molecular Mass: 140.5886
• Monoisotopic Mass: 139.96987808
• SMILES: S(=O)(=O)(Cl)CC=C
• Canonical SMILES: C=CCS(=O)(=O)Cl
• InChI: InChI=1S/C3H5ClO2S/c1-2-3-7(4,5)6/h2H,1,3H2
• InChIKey: AAHFRWRQQDVWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14418-84-9
• MDL Number: MFCD08059789
• PubChem SID: 160981930
• PubChem CID: 534496

CALCULATED PROPERTIES

• Acid pKa: 16.662249
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6884618
• LogD (pH = 7.4): 0.6884618
• Log P: 0.6884618
• Molar Refractivity: 29.3897 cm^3
• Polarizability: 12.199894 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.559

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%