methyl 4-methanesulfonamidobenzoate

• ChemBase ID: 270229
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C9H11NO4S/c1-14-9(11)7-3-5-8(6-4-7)10-15(2,12)13/h3-6,10H,1-2H3
• InChIKey: QFDZXBAQIPTWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methanesulfonamidobenzoate
• IUPAC Traditional name: methyl 4-methanesulfonamidobenzoate
• Synonyms: methyl 4-methanesulfonamidobenzoate

Database IDs

• MDL Number: MFCD00590400
• PubChem SID: 164326139
• PubChem CID: 669159

CALCULATED PROPERTIES

• Acid pKa: 8.479772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34945908
• LogD (pH = 7.4): 0.31924745
• Log P: 0.34986195
• Molar Refractivity: 54.7665 cm^3
• Polarizability: 21.973171 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.277

Product Information

• Purity: 95%