ethyl 2-sulfamoylbenzoate

• ChemBase ID: 90018
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1c(cccc1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C9H11NO4S/c1-2-14-9(11)7-5-3-4-6-8(7)15(10,12)13/h3-6H,2H2,1H3,(H2,10,12,13)
• InChIKey: CYFKZTWSLPKROH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-sulfamoylbenzoate
• IUPAC Traditional name: ethyl 2-sulfamoylbenzoate
• Synonyms: 2-(Ethoxycarbonyl)benzenesulphonamide; Ethyl 2-sulphamoylbenzoate

Database IDs

• CAS Number: 59777-72-9
• PubChem SID: 162076873
• PubChem CID: 4652880

CALCULATED PROPERTIES

• Acid pKa: 9.275609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.939497
• LogD (pH = 7.4): 0.9344754
• Log P: 0.9395615
• Molar Refractivity: 54.9898 cm^3
• Polarizability: 21.947006 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant