ethyl 2-methoxy-5-sulfamoylbenzoate

• ChemBase ID: 288431
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: O=C(OCC)c1cc(S(=O)(=O)N)ccc1OC
• Canonical SMILES: CCOC(=O)c1cc(ccc1OC)S(=O)(=O)N
• InChI: InChI=1S/C10H13NO5S/c1-3-16-10(12)8-6-7(17(11,13)14)4-5-9(8)15-2/h4-6H,3H2,1-2H3,(H2,11,13,14)
• InChIKey: ZQSFLXDMGBSJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methoxy-5-sulfamoylbenzoate
• IUPAC Traditional name: ethyl 2-methoxy-5-sulfamoylbenzoate
• Synonyms: Ethyl 2-methoxy-5-sulfamoylbenzoate

Database IDs

• CAS Number: 33045-53-3
• MDL Number: MFCD09953247
• PubChem SID: 180673962
• PubChem CID: 118391

CALCULATED PROPERTIES

• Acid pKa: 10.162784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78188187
• LogD (pH = 7.4): 0.7812265
• Log P: 0.7818902
• Molar Refractivity: 61.453 cm^3
• Polarizability: 24.499683 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%