methyl 2-(4-chlorobenzenesulfonamido)-2-phenylacetate

• ChemBase ID: 42558
• Molecular Formular: C15H14ClNO4S
• Molecular Mass: 339.79396
• Monoisotopic Mass: 339.03320661
• SMILES: S(=O)(=O)(NC(C(=O)OC)c1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)C(c1ccccc1)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H14ClNO4S/c1-21-15(18)14(11-5-3-2-4-6-11)17-22(19,20)13-9-7-12(16)8-10-13/h2-10,14,17H,1H3
• InChIKey: ZEWYWJINYJHKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-chlorobenzenesulfonamido)-2-phenylacetate
• IUPAC Traditional name: methyl 2-(4-chlorobenzenesulfonamido)-2-phenylacetate
• Synonyms: Methyl 2-{[(4-chlorophenyl)sulfonyl]amino}-2-phenylacetate

Database IDs

• MDL Number: MFCD01935995
• PubChem SID: 162047321
• PubChem CID: 2764483

CALCULATED PROPERTIES

• Acid pKa: 9.574848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9672718
• LogD (pH = 7.4): 2.9647412
• Log P: 2.967304
• Molar Refractivity: 83.129 cm^3
• Polarizability: 33.408825 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103 °C; 101-103°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%