ChemSpider 2D Image | (S)-phenylmercapturic acid | C11H13NO3S

(S)-phenylmercapturic acid

  • Molecular FormulaC11H13NO3S
  • Average mass239.291 Da
  • Monoisotopic mass239.061615 Da
  • ChemSpider ID65321708

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-phenylmercapturic acid
(Z)-N-(1-Hydroxyethyliden)-S-phenyl-D-cystein [German] [ACD/IUPAC Name]
(Z)-N-(1-Hydroxyethylidene)-S-phenyl-D-cysteine [ACD/IUPAC Name]
(Z)-N-(1-Hydroxyéthylidène)-S-phényl-D-cystéine [French] [ACD/IUPAC Name]
D-Cysteine, N-(1-hydroxyethylidene)-S-phenyl-, (Z)- [ACD/Index Name]
1106677-24-0 [RN]
1331906-27-4 [RN]
S-Phenyl-d5-mercapturic Acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 421.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 208.6±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 63.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 191.4±7.0 cm3

Click to predict properties on the Chemicalize site


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