N-(3-bromopropyl)ethane-1-sulfonamide

• ChemBase ID: 242455
• Molecular Formular: C5H12BrNO2S
• Molecular Mass: 230.12328
• Monoisotopic Mass: 228.97721163
• SMILES: S(=O)(=O)(NCCCBr)CC
• Canonical SMILES: BrCCCNS(=O)(=O)CC
• InChI: InChI=1S/C5H12BrNO2S/c1-2-10(8,9)7-5-3-4-6/h7H,2-5H2,1H3
• InChIKey: ZKGNGNAOOLVCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromopropyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(3-bromopropyl)ethanesulfonamide
• Synonyms: N-(3-bromopropyl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD11133523
• PubChem SID: 164298365
• PubChem CID: 43133751

CALCULATED PROPERTIES

• Acid pKa: 11.684251
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10736831
• LogD (pH = 7.4): 0.10734857
• Log P: 0.107368566
• Molar Refractivity: 45.0282 cm^3
• Polarizability: 18.190733 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.722

Product Information

• Purity: 95%