methyl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

• ChemBase ID: 39616
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: S(=O)(=O)(NC(C(=O)OC)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C(c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H17NO4S/c1-12-8-10-14(11-9-12)22(19,20)17-15(16(18)21-2)13-6-4-3-5-7-13/h3-11,15,17H,1-2H3
• InChIKey: RUYIDMOVZKCDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1233-56-3
• MDL Number: MFCD00664343
• PubChem SID: 161002923
• PubChem CID: 2765029

CALCULATED PROPERTIES

• Acid pKa: 10.346617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8766754
• LogD (pH = 7.4): 2.876246
• Log P: 2.8766809
• Molar Refractivity: 83.3654 cm^3
• Polarizability: 33.256447 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%