N-(2-bromoethyl)ethane-1-sulfonamide

• ChemBase ID: 272787
• Molecular Formular: C4H10BrNO2S
• Molecular Mass: 216.0967
• Monoisotopic Mass: 214.96156157
• SMILES: S(=O)(=O)(NCCBr)CC
• Canonical SMILES: BrCCNS(=O)(=O)CC
• InChI: InChI=1S/C4H10BrNO2S/c1-2-9(7,8)6-4-3-5/h6H,2-4H2,1H3
• InChIKey: IBOYWUCWIBPRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(2-bromoethyl)ethanesulfonamide
• Synonyms: N-(2-bromoethyl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD11101724
• PubChem SID: 164328697
• PubChem CID: 43133700

CALCULATED PROPERTIES

• Acid pKa: 10.873113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0474072
• LogD (pH = 7.4): 0.047279406
• Log P: 0.04740883
• Molar Refractivity: 40.1628 cm^3
• Polarizability: 16.40564 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.393

Product Information

• Purity: 95%