methyl 3-sulfamoylbenzoate

• ChemBase ID: 265603
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)ccc1)N
• Canonical SMILES: COC(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C8H9NO4S/c1-13-8(10)6-3-2-4-7(5-6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
• InChIKey: BUYUOBGADRKVAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06408801
• PubChem SID: 164321513
• PubChem CID: 108836

CALCULATED PROPERTIES

• Acid pKa: 9.864677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5827369
• LogD (pH = 7.4): 0.5814362
• Log P: 0.58275354
• Molar Refractivity: 50.2412 cm^3
• Polarizability: 20.120327 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.723

Product Information

• Purity: 95%