methyl 4-sulfamoylbenzoate

• ChemBase ID: 174162
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: c1(ccc(cc1)S(=O)(=O)N)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H9NO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
• InChIKey: XLOVNJUCAFIANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-sulfamoylbenzoate
• IUPAC Traditional name: methyl 4-sulfamoylbenzoate
• Synonyms: p-Sulfamoyl-benzoic Acid Methyl Ester; 4-Methoxycarbonylbenzenesulfonamide; Methyl p-(Aminosulfonyl)benzoate; p-Carboxybenzenesulfonamide Methyl Ester; NSC 251214; Methyl 4-Sulfamoylbenzoate

Database IDs

• CAS Number: 22808-73-7
• PubChem SID: 164230072
• PubChem CID: 89847

CALCULATED PROPERTIES

• Acid pKa: 9.789221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5827338
• LogD (pH = 7.4): 0.58118683
• Log P: 0.58275354
• Molar Refractivity: 50.2412 cm^3
• Polarizability: 20.120914 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 181-182°C

Safety Information

• Storage Condition: Refrigerator