methyl 2-chloro-4-sulfamoylbenzoate

• ChemBase ID: 285596
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(c1cc(c(C(=O)OC)cc1)Cl)N
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C8H8ClNO4S/c1-14-8(11)6-3-2-5(4-7(6)9)15(10,12)13/h2-4H,1H3,(H2,10,12,13)
• InChIKey: RYBCUBHRVSIRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-sulfamoylbenzoate
• IUPAC Traditional name: methyl 2-chloro-4-sulfamoylbenzoate
• Synonyms: methyl 2-chloro-4-sulfamoylbenzoate

Database IDs

• MDL Number: MFCD21602569
• PubChem SID: 180671127
• PubChem CID: 18629041

CALCULATED PROPERTIES

• Acid pKa: 9.13344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1867088
• LogD (pH = 7.4): 1.1797622
• Log P: 1.1867982
• Molar Refractivity: 55.046 cm^3
• Polarizability: 22.099361 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.082

Product Information

• Purity: 95%