3-bromopropane-1-sulfonamide

• ChemBase ID: 276050
• Molecular Formular: C3H8BrNO2S
• Molecular Mass: 202.07012
• Monoisotopic Mass: 200.9459115
• SMILES: S(=O)(=O)(N)CCCBr
• Canonical SMILES: BrCCCS(=O)(=O)N
• InChI: InChI=1S/C3H8BrNO2S/c4-2-1-3-8(5,6)7/h1-3H2,(H2,5,6,7)
• InChIKey: FYOYUUWBYQOIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopropane-1-sulfonamide
• IUPAC Traditional name: 3-bromopropane-1-sulfonamide
• Synonyms: 3-bromopropane-1-sulfonamide

Database IDs

• MDL Number: MFCD19382021
• PubChem SID: 164331960
• PubChem CID: 20324726

CALCULATED PROPERTIES

• Acid pKa: 11.080648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47311646
• LogD (pH = 7.4): -0.4731957
• Log P: -0.47311544
• Molar Refractivity: 35.3829 cm^3
• Polarizability: 14.629167 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.433

Product Information

• Purity: 95%