2-chloro-5-[(2-phenoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 241812
• Molecular Formular: C15H14ClNO5S
• Molecular Mass: 355.79336
• Monoisotopic Mass: 355.02812123
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)NCCOc1ccccc1
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)NCCOc1ccccc1
• InChI: InChI=1S/C15H14ClNO5S/c16-14-7-6-12(10-13(14)15(18)19)23(20,21)17-8-9-22-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H,18,19)
• InChIKey: DGQKUOHWKOMZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(2-phenoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(2-phenoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 2-chloro-5-{[(2-phenoxyethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD06367365
• PubChem SID: 164297722
• PubChem CID: 2440703

CALCULATED PROPERTIES

• Acid pKa: 2.7417243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.017520634
• LogD (pH = 7.4): -0.79186916
• Log P: 2.7086298
• Molar Refractivity: 85.7258 cm^3
• Polarizability: 33.884903 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.342

Product Information

• Purity: 95%