but-3-ene-1-sulfonyl chloride

• ChemBase ID: 273574
• Molecular Formular: C4H7ClO2S
• Molecular Mass: 154.61518
• Monoisotopic Mass: 153.98552814
• SMILES: S(=O)(=O)(Cl)CCC=C
• Canonical SMILES: C=CCCS(=O)(=O)Cl
• InChI: InChI=1S/C4H7ClO2S/c1-2-3-4-8(5,6)7/h2H,1,3-4H2
• InChIKey: FMLFRGLMOUTPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-ene-1-sulfonyl chloride
• IUPAC Traditional name: but-3-ene-1-sulfonyl chloride
• Synonyms: but-3-ene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200044
• PubChem SID: 164329484
• PubChem CID: 12134107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.97712296
• LogD (pH = 7.4): 0.97712296
• Log P: 0.97712296
• Molar Refractivity: 34.1447 cm^3
• Polarizability: 14.012537 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.23

Product Information

• Purity: 95%