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

• ChemBase ID: 69633
• Molecular Formular: C15H16O4S
• Molecular Mass: 292.35014
• Monoisotopic Mass: 292.07692999
• SMILES: [C@H](COS(=O)(=O)c1ccc(C)cc1)(O)c1ccccc1
• 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-/m1/s1
• InChIKey: IOTJIFRGXYQHAQ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-[(4-methylbenzenesulfonyl)oxy]-1-phenylethan-1-ol
• IUPAC Traditional name: (1S)-2-[(4-methylbenzenesulfonyl)oxy]-1-phenylethanol
• Synonyms: (S)-(+)-1-Phenyl-1,2-ethanediol 2-tosylate; (S)-(+)-1-Phenyl-1,2-ethanediol 2-tosylate; (S)-(+)-1-苯基-1,2-乙二醇2-甲苯磺酸酯

Database IDs

• CAS Number: 40435-14-1
• MDL Number: MFCD00013428
• PubChem SID: 24859104; 162035359
• PubChem CID: 7019623

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: 74-76 °C(lit.)
• Optical Rotation: [α]20/D +34°, c = 2 in ethanol

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3C6H4SO3CH2CH(C6H5)OH

DETAILS

Sigma Aldrich - 317853

包装
1 g in glass bottle