2-bromo-5-[methoxy(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 249544
• Molecular Formular: C9H10BrNO5S
• Molecular Mass: 324.1484
• Monoisotopic Mass: 322.94630543
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)N(OC)C
• Canonical SMILES: CON(S(=O)(=O)c1ccc(c(c1)C(=O)O)Br)C
• InChI: InChI=1S/C9H10BrNO5S/c1-11(16-2)17(14,15)6-3-4-8(10)7(5-6)9(12)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: YEPNMMVGWMRNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoic acid
• Synonyms: 2-bromo-5-{[methoxy(methyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD06655894
• PubChem SID: 164305454
• PubChem CID: 4962471

CALCULATED PROPERTIES

• Acid pKa: 2.907905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9416629
• LogD (pH = 7.4): -1.8804882
• Log P: 1.6040672
• Molar Refractivity: 64.2385 cm^3
• Polarizability: 25.484901 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.307

Product Information

• Purity: 95%