but-2-ene-1-sulfonyl chloride

• ChemBase ID: 286301
• Molecular Formular: C4H7ClO2S
• Molecular Mass: 154.61518
• Monoisotopic Mass: 153.98552814
• SMILES: S(=O)(=O)(Cl)C/C=C/C
• Canonical SMILES: C/C=C/CS(=O)(=O)Cl
• InChI: InChI=1S/C4H7ClO2S/c1-2-3-4-8(5,6)7/h2-3H,4H2,1H3
• InChIKey: ZJAOQAVOWVZRRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19216616
• PubChem SID: 180671832
• PubChem CID: 15853283

CALCULATED PROPERTIES

• Acid pKa: 16.48295
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0750967
• LogD (pH = 7.4): 1.0750967
• Log P: 1.0750967
• Molar Refractivity: 35.0632 cm^3
• Polarizability: 14.012792 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.03

Product Information

• Purity: 95%