-
Name
METHYL 4-HYDROXY-1-[(4-METHYLPHENYL)SULFONYL]-2-PYRROLIDINECARBOXYLATE
- EINECS
- CAS No. 16257-57-1
- Article Data8
- CAS DataBase
- Density 1.373 g/cm3
- Solubility
- Melting Point 97-99 °C
- Formula C13H17NO5S
- Boiling Point 455.3 °C at 760 mmHg
- Molecular Weight 299.348
- Flash Point 229.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms L-Proline,4-hydroxy-1-[(4-methylphenyl)sulfonyl]-, methyl ester, trans-;Proline,4-hydroxy-1-(p-tolylsulfonyl)-, methyl ester (7CI);Proline,4-hydroxy-1-(p-tolylsulfonyl)-, methyl ester, L-trans- (8CI);
- PSA 92.29000
- LogP 1.31060
L-Proline,4-hydroxy-1-[(4-methylphenyl)sulfonyl]-, methyl ester, (4R)- Specification
The L-Proline,4-hydroxy-1-[(4-methylphenyl)sulfonyl]-, methyl ester, (4R)- is an organic compound with the formula C13H17NO5S. The IUPAC name of this chemical is Methyl (2R,4S)-4-hydroxy-1-(4-methylphenyl). With the CAS registry number 16257-57-1, it is also named as Methyl 4-hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylate. Besides, its molecular weight is 299.34.
Physical properties about L-Proline,4-hydroxy-1-[(4-methylphenyl)sulfonyl]-, methyl ester, (4R)- are: (1)ACD/LogP: 0.82; (2)ACD/LogD (pH 5.5): 0.82; (3)ACD/LogD (pH 7.4): 0.82; (4)ACD/BCF (pH 5.5): 2.47; (5)ACD/BCF (pH 7.4): 2.47; (6)ACD/KOC (pH 5.5): 66.47; (7)ACD/KOC (pH 7.4): 66.47; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 81.29 Å2; (12)Index of Refraction: 1.586; (13)Molar Refractivity: 73.16 cm3; (14)Molar Volume: 217.9 cm3; (15)Polarizability: 29×10-24 cm3; (16)Surface Tension: 56.4 dyne/cm; (17)Density: 1.373 g/cm3; (18)Flash Point: 229.1 °C; (19)Enthalpy of Vaporization: 75.34 kJ/mol; (20)Boiling Point: 455.3 °C at 760 mmHg; (21)Vapour Pressure: 4.43E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C13H17NO5S/c1-9-3-5-11(6-4-9)20(17,18)14-8-10(15)7-12(14)13(16)19-2/h3-6,10,12,15H,7-8H2,1-2H3
(2)InChIKey: XUMMBVXGIOJOPC-UHFFFAOYAD
(3)Std. InChI: InChI=1S/C13H17NO5S/c1-9-3-5-11(6-4-9)20(17,18)14-8-10(15)7-12(14)13(16)19-2/h3-6,10,12,15H,7-8H2,1-2H3
(4)Std. InChIKey: XUMMBVXGIOJOPC-UHFFFAOYSA-N
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