ChemSpider 2D Image | ROFECOXIB-ERYTHRO-3,4-DIHYDROHYDROXY ACID | C17H18O5S

ROFECOXIB-ERYTHRO-3,4-DIHYDROHYDROXY ACID

  • Molecular FormulaC17H18O5S
  • Average mass334.387 Da
  • Monoisotopic mass334.087494 Da
  • ChemSpider ID52083367

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,3R)-4-Hydroxy-3-[4-(methylsulfonyl)phenyl]-2-phenylbutanoic acid [ACD/IUPAC Name]
(2S,3R)-4-Hydroxy-3-[4-(methylsulfonyl)phenyl]-2-phenylbutansäure [German] [ACD/IUPAC Name]
475158-23-7 [RN]
Acide (2S,3R)-4-hydroxy-3-[4-(méthylsulfonyl)phényl]-2-phénylbutanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(hydroxymethyl)-4-(methylsulfonyl)-α-phenyl-, (αS,βR)- [ACD/Index Name]
ROFECOXIB-ERYTHRO-3,4-DIHYDROHYDROXY ACID

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:Z3UJB09V82 [DBID]
Z3UJB09V82 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 553.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 288.3±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 86.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.83
ACD/LogD (pH 7.4): -1.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 251.4±3.0 cm3

Click to predict properties on the Chemicalize site


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