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

• ChemBase ID: 796967
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: N([C@H](C(=O)OC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: COC(=O)[C@H](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/t15-/m0/s1
• InChIKey: RUYIDMOVZKCDIJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(4-methylbenzenesulfonamido)-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-(4-methylbenzenesulfonamido)-2-phenylacetate
• Synonyms: Methyl N-p-toluenesulfonyl-L-2-phenylglycinate

Database IDs

• CAS Number: 111047-54-2

CALCULATED PROPERTIES

• Acid pKa: 8.236845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8759763
• LogD (pH = 7.4): 2.8248003
• 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

Product Information

• Purity: 97%