2-bromo-5-sulfamoylbenzoic acid

• ChemBase ID: 238406
• Molecular Formular: C7H6BrNO4S
• Molecular Mass: 280.09584
• Monoisotopic Mass: 278.92009068
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)N
• Canonical SMILES: OC(=O)c1cc(ccc1Br)S(=O)(=O)N
• InChI: InChI=1S/C7H6BrNO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)(H2,9,12,13)
• InChIKey: WNBYWDDLBAANSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2-bromo-5-sulfamoylbenzoic acid
• Synonyms: 5-(aminosulfonyl)-2-bromobenzoic acid

Database IDs

• MDL Number: MFCD06355953
• PubChem SID: 164294316
• PubChem CID: 2492715

CALCULATED PROPERTIES

• Acid pKa: 2.9184616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.530691
• LogD (pH = 7.4): -2.4798365
• Log P: 1.0056121
• Molar Refractivity: 53.0949 cm^3
• Polarizability: 21.121231 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 0.762

Product Information

• Purity: 95%