4-bromo-2-methanesulfonylaniline

• ChemBase ID: 242700
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: S(=O)(=O)(c1cc(ccc1N)Br)C
• Canonical SMILES: Brc1ccc(c(c1)S(=O)(=O)C)N
• InChI: InChI=1S/C7H8BrNO2S/c1-12(10,11)7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3
• InChIKey: XGTCPDZJAXURNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methanesulfonylaniline
• IUPAC Traditional name: 4-bromo-2-methanesulfonylaniline
• Synonyms: 4-bromo-2-methanesulfonylaniline

Database IDs

• MDL Number: MFCD21193892
• PubChem SID: 164298610
• PubChem CID: 65341909

CALCULATED PROPERTIES

• Acid pKa: 17.526964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75337535
• LogD (pH = 7.4): 0.75338095
• Log P: 0.753381
• Molar Refractivity: 52.3848 cm^3
• Polarizability: 20.38879 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%