methyl (2S)-2-[(benzenesulfonyl)oxy]-2-(2-chlorophenyl)acetate

• ChemBase ID: 173354
• Molecular Formular: C15H13ClO5S
• Molecular Mass: 340.77872
• Monoisotopic Mass: 340.0172222
• SMILES: c1cccc(c1Cl)[C@@H](C(=O)OC)OS(=O)(=O)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1Cl)OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H13ClO5S/c1-20-15(17)14(12-9-5-6-10-13(12)16)21-22(18,19)11-7-3-2-4-8-11/h2-10,14H,1H3/t14-/m0/s1
• InChIKey: AOGSMZZEIDWJOW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(benzenesulfonyl)oxy]-2-(2-chlorophenyl)acetate
• IUPAC Traditional name: methyl (2S)-2-[(benzenesulfonyl)oxy]-2-(2-chlorophenyl)acetate
• Synonyms: (αS)-2-Chloro-α-[(phenylsulfonyl)oxy]benzeneacetic Acid Methyl Ester; (S)-Methyl 2-(Benzenesulfonyloxy)-2-(2-chlorophenyl)acetate

Database IDs

• PubChem SID: 164229264
• PubChem CID: 71750216

CALCULATED PROPERTIES

• Acid pKa: 17.722473
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6964648
• LogD (pH = 7.4): 3.6964648
• Log P: 3.6964648
• Molar Refractivity: 81.1792 cm^3
• Polarizability: 32.97664 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - M288910

Clopidogrel intermediate.