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1,2-Ethanediol,1-phenyl-, 2-(4-methylbenzenesulfonate), (1S)- (40435-14-1)

Identification
Name:1,2-Ethanediol,1-phenyl-, 2-(4-methylbenzenesulfonate), (1S)-
Synonyms:1,2-Ethanediol,1-phenyl-, 2-(4-methylbenzenesulfonate), (S)-; (1S)-1-Phenyl-1,2-ethanediol2-(4-methylbenzenesulfonate); (S)-(+)-1-Phenyl-2-(p-tolylsulfonyloxy)ethanol;(S)-(+)-1-Phenylethane-1,2-diol 2-tosylate
CAS:40435-14-1
Molecular Formula: C15H16 O4 S
Molecular Weight: 292.35
InChI: InChI=1/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
Molecular Structure: (C15H16O4S) 1,2-Ethanediol,1-phenyl-, 2-(4-methylbenzenesulfonate), (S)-; (1S)-1-Phenyl-1,2-ethanediol2-(4-methy...
Properties
Melting Point: 74-76 °C(lit.)
Flash Point: 244.5°C
Boiling Point: 480.6°Cat760mmHg
Density:1.274g/cm3
Refractive index:1.59
Alpha:34 º (C=2 IN ETOH)
Specification:

The (S)-(+)-1-Phenyl-1,2-ethanediol 2-tosylate with cas registry number of 40435-14-1, belongs to the following product categories: (1)Alcohols; (2)Chiral Building Blocks; (3)Organic Building Blocks. It has the systematic name of (2S)-2-hydroxy-2-phenylethyl 4-methylbenzenesulfonate.

Physical properties about this chemical are: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.51; (4)ACD/LogD (pH 7.4): 2.51; (5)ACD/BCF (pH 5.5): 47.61; (6)ACD/BCF (pH 7.4): 47.61; (7)ACD/KOC (pH 5.5): 552.7; (8)ACD/KOC (pH 7.4): 552.7; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 60.98 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 77.41 cm3; (15)Molar Volume: 229.3 cm3; (16)Polarizability: 30.69×10-24cm3; (17)Surface Tension: 50.3 dyne/cm; (18)Enthalpy of Vaporization: 78.49 kJ/mol; (19)Vapour Pressure: 4.77E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OC[C@@H](O)c1ccccc1)c2ccc(cc2)C;
(2)InChI: InChI=1/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;
(3)InChIKey: IOTJIFRGXYQHAQ-OAHLLOKOBV;
(4)Std. 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;
(5)Std. InChIKey: IOTJIFRGXYQHAQ-OAHLLOKOSA-N

Flash Point: 244.5°C
Safety Data
 

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