N-(2-bromoethyl)benzenesulfonamide

• ChemBase ID: 261162
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: S(=O)(=O)(c1ccccc1)NCCBr
• Canonical SMILES: BrCCNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C8H10BrNO2S/c9-6-7-10-13(11,12)8-4-2-1-3-5-8/h1-5,10H,6-7H2
• InChIKey: HKSWKYUFZYFBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)benzenesulfonamide
• IUPAC Traditional name: N-(2-bromoethyl)benzenesulfonamide
• Synonyms: N-(2-bromoethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD00666089
• PubChem SID: 164317072
• PubChem CID: 275288

CALCULATED PROPERTIES

• Acid pKa: 9.682687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6529125
• LogD (pH = 7.4): 1.6509367
• Log P: 1.6529378
• Molar Refractivity: 55.4394 cm^3
• Polarizability: 22.097708 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.653

Product Information

• Purity: 95%