3-bromopropane-1-sulfonyl chloride

• ChemBase ID: 276049
• Molecular Formular: C3H6BrClO2S
• Molecular Mass: 221.50054
• Monoisotopic Mass: 219.89604011
• SMILES: S(=O)(=O)(Cl)CCCBr
• Canonical SMILES: BrCCCS(=O)(=O)Cl
• InChI: InChI=1S/C3H6BrClO2S/c4-2-1-3-8(5,6)7/h1-3H2
• InChIKey: VZHZFZVIDRJWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopropane-1-sulfonyl chloride
• IUPAC Traditional name: 3-bromopropane-1-sulfonyl chloride
• Synonyms: 3-bromopropane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200078
• PubChem SID: 164331959
• PubChem CID: 289329

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8671568
• LogD (pH = 7.4): 0.8671568
• Log P: 0.8671568
• Molar Refractivity: 37.4192 cm^3
• Polarizability: 15.477965 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.272

Product Information

• Purity: 95%