methyl 2-[(2-chlorophenyl)sulfamoyl]benzoate

• ChemBase ID: 252883
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cccc1)Nc1c(Cl)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C14H12ClNO4S/c1-20-14(17)10-6-2-5-9-13(10)21(18,19)16-12-8-4-3-7-11(12)15/h2-9,16H,1H3
• InChIKey: WWNVBCORTLFISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-chlorophenyl)sulfamoyl]benzoate
• IUPAC Traditional name: methyl 2-[(2-chlorophenyl)sulfamoyl]benzoate
• Synonyms: methyl 2-{[(2-chlorophenyl)amino]sulfonyl}benzoate

Database IDs

• MDL Number: MFCD04608156
• PubChem SID: 164308793
• PubChem CID: 2446140

CALCULATED PROPERTIES

• Acid pKa: 8.159939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.067592
• LogD (pH = 7.4): 3.0073607
• Log P: 3.0684328
• Molar Refractivity: 79.7203 cm^3
• Polarizability: 31.553564 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 3.321

Product Information

• Purity: 95%