2-(4-bromobenzenesulfonyl)ethan-1-amine

• ChemBase ID: 273189
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: S(=O)(=O)(c1ccc(cc1)Br)CCN
• Canonical SMILES: NCCS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H10BrNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,5-6,10H2
• InChIKey: UJBDHNFPJMRHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzenesulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-bromobenzenesulfonyl)ethanamine
• Synonyms: 2-[(4-bromobenzene)sulfonyl]ethan-1-amine

Database IDs

• MDL Number: MFCD06213355
• PubChem SID: 164329099
• PubChem CID: 24263891

CALCULATED PROPERTIES

• Acid pKa: 19.283983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5490261
• LogD (pH = 7.4): 0.13529956
• Log P: 0.9375124
• Molar Refractivity: 55.1376 cm^3
• Polarizability: 22.541254 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.097

Product Information

• Purity: 95%