methyl 3-bromo-5-sulfamoylbenzoate

• ChemBase ID: 242153
• Molecular Formular: C8H8BrNO4S
• Molecular Mass: 294.12242
• Monoisotopic Mass: 292.93574074
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)cc(c1)Br)N
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1)S(=O)(=O)N
• InChI: InChI=1S/C8H8BrNO4S/c1-14-8(11)5-2-6(9)4-7(3-5)15(10,12)13/h2-4H,1H3,(H2,10,12,13)
• InChIKey: FZNAQWBSGZYMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-5-sulfamoylbenzoate
• IUPAC Traditional name: methyl 3-bromo-5-sulfamoylbenzoate
• Synonyms: methyl 3-bromo-5-sulfamoylbenzoate

Database IDs

• MDL Number: MFCD18205832
• PubChem SID: 164298063
• PubChem CID: 63839508

CALCULATED PROPERTIES

• Acid pKa: 9.201631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3514297
• LogD (pH = 7.4): 1.3454838
• Log P: 1.3515062
• Molar Refractivity: 57.864 cm^3
• Polarizability: 23.127712 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%