3-bromo-5-methanesulfonylaniline

• ChemBase ID: 294530
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: CS(=O)(=O)c1cc(N)cc(Br)c1
• Canonical SMILES: Nc1cc(Br)cc(c1)S(=O)(=O)C
• InChI: InChI=1S/C7H8BrNO2S/c1-12(10,11)7-3-5(8)2-6(9)4-7/h2-4H,9H2,1H3
• InChIKey: JVVOWNCCNDEBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methanesulfonylaniline
• IUPAC Traditional name: 3-bromo-5-methanesulfonylaniline
• Synonyms: 3-Bromo-5-(methylsulfonyl)aniline

Database IDs

• CAS Number: 62606-00-2
• MDL Number: MFCD17392822
• PubChem SID: 180680061
• PubChem CID: 68424184

CALCULATED PROPERTIES

• Acid pKa: 19.68165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7533142
• LogD (pH = 7.4): 0.7533802
• Log P: 0.753381
• Molar Refractivity: 52.3848 cm^3
• Polarizability: 20.387568 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%