(1R)-2-[(4-methylbenzenesulfonyl)oxy]-1-phenylethan-1-ol

• ChemBase ID: 302370
• Molecular Formular: C15H16O4S
• Molecular Mass: 292.35014
• Monoisotopic Mass: 292.07692999
• SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@@H](c1ccccc1)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C15H16O4S/c1-12-7-9-14(10-8-12)20(17,18)19-11-15(16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-/m0/s1
• InChIKey: IOTJIFRGXYQHAQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-[(4-methylbenzenesulfonyl)oxy]-1-phenylethan-1-ol
• IUPAC Traditional name: (1R)-2-[(4-methylbenzenesulfonyl)oxy]-1-phenylethanol
• Synonyms: (R)-(-)-1-Phenyl-1,2-ethanediol 2-tosylate; (R)-(-)-2-Hydroxy-2-phenylethyl p-toluenesulfonate; (R)-2-Hydroxy-2-phenylethyl 4-Methylbenzenesulfonate; (R)-(-)-1-苯基-1,2-乙二醇-2-对甲苯磺酸酯

Database IDs

• CAS Number: 40434-87-5
• EC Number: 254-918-3
• MDL Number: MFCD00236055
• Beilstein Number: 5755931

CALCULATED PROPERTIES

• Acid pKa: 13.631832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1396728
• LogD (pH = 7.4): 3.1396725
• Log P: 3.1396728
• Molar Refractivity: 76.7791 cm^3
• Polarizability: 30.812176 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-81°C
• Optical Rotation: -40 (c=2 in 1,2-dichloroethane)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%; 98+%