ethyl 3-bromo-5-sulfamoylbenzoate

• ChemBase ID: 243031
• Molecular Formular: C9H10BrNO4S
• Molecular Mass: 308.149
• Monoisotopic Mass: 306.95139081
• SMILES: S(=O)(=O)(c1cc(C(=O)OCC)cc(c1)Br)N
• Canonical SMILES: CCOC(=O)c1cc(Br)cc(c1)S(=O)(=O)N
• InChI: InChI=1S/C9H10BrNO4S/c1-2-15-9(12)6-3-7(10)5-8(4-6)16(11,13)14/h3-5H,2H2,1H3,(H2,11,13,14)
• InChIKey: ATIAFQXCJHCQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18205716
• PubChem SID: 164298941
• PubChem CID: 63839339

CALCULATED PROPERTIES

• Acid pKa: 9.201296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7082376
• LogD (pH = 7.4): 1.7022871
• Log P: 1.7083142
• Molar Refractivity: 62.6126 cm^3
• Polarizability: 24.923111 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%