2-bromo-5-(ethylsulfamoyl)benzoic acid

• ChemBase ID: 239548
• Molecular Formular: C9H10BrNO4S
• Molecular Mass: 308.149
• Monoisotopic Mass: 306.95139081
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C9H10BrNO4S/c1-2-11-16(14,15)6-3-4-8(10)7(5-6)9(12)13/h3-5,11H,2H2,1H3,(H,12,13)
• InChIKey: NWFCKUNKCMNENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(ethylsulfamoyl)benzoic acid
• IUPAC Traditional name: 2-bromo-5-(ethylsulfamoyl)benzoic acid
• Synonyms: 2-bromo-5-[(ethylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD06357872
• PubChem SID: 164295458
• PubChem CID: 2512632

CALCULATED PROPERTIES

• Acid pKa: 2.917501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95107037
• LogD (pH = 7.4): -1.8996922
• Log P: 1.5860962
• Molar Refractivity: 62.7402 cm^3
• Polarizability: 24.70086 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.99

Product Information

• Purity: 95%