2-bromo-5-[(carbamoylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 249754
• Molecular Formular: C9H9BrN2O5S
• Molecular Mass: 337.14716
• Monoisotopic Mass: 335.9415544
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)NCC(=O)N
• Canonical SMILES: NC(=O)CNS(=O)(=O)c1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C9H9BrN2O5S/c10-7-2-1-5(3-6(7)9(14)15)18(16,17)12-4-8(11)13/h1-3,12H,4H2,(H2,11,13)(H,14,15)
• InChIKey: KXIGBOLOYTWFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-[(carbamoylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-bromo-5-(carbamoylmethylsulfamoyl)benzoic acid
• Synonyms: 5-{[(2-amino-2-oxoethyl)amino]sulfonyl}-2-bromobenzoic acid

Database IDs

• MDL Number: MFCD07323493
• PubChem SID: 164305664
• PubChem CID: 4962654

CALCULATED PROPERTIES

• Acid pKa: 2.9172838
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.637034
• LogD (pH = 7.4): -3.5856335
• Log P: -0.09967112
• Molar Refractivity: 65.8984 cm^3
• Polarizability: 26.076456 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 0.321

Product Information

• Purity: 95%