4-bromo-2-methoxy-5-sulfamoylbenzoic acid

• ChemBase ID: 240624
• Molecular Formular: C8H8BrNO5S
• Molecular Mass: 310.12182
• Monoisotopic Mass: 308.93065536
• SMILES: S(=O)(=O)(c1cc(c(cc1Br)OC)C(=O)O)N
• Canonical SMILES: COc1cc(Br)c(cc1C(=O)O)S(=O)(=O)N
• InChI: InChI=1S/C8H8BrNO5S/c1-15-6-3-5(9)7(16(10,13)14)2-4(6)8(11)12/h2-3H,1H3,(H,11,12)(H2,10,13,14)
• InChIKey: HPMUHUHXQQFRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxy-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 4-bromo-2-methoxy-5-sulfamoylbenzoic acid
• Synonyms: 4-bromo-2-methoxy-5-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD22578445
• PubChem SID: 164296534
• PubChem CID: 22101410

CALCULATED PROPERTIES

• Acid pKa: 3.337579
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2992288
• LogD (pH = 7.4): -2.57298
• Log P: 0.84794086
• Molar Refractivity: 59.5581 cm^3
• Polarizability: 23.688932 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.525

Product Information

• Purity: 95%