ChemSpider 2D Image | 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-({[2-(4-sulfamoylphenyl)ethyl]carbamothioyl}amino)benzoic acid | C29H23N3O7S2

2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-({[2-(4-sulfamoylphenyl)ethyl]carbamothioyl}amino)benzoic acid

  • Molecular FormulaC29H23N3O7S2
  • Average mass589.639 Da
  • Monoisotopic mass589.097717 Da
  • ChemSpider ID9528730

More details:

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

2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-({[2-(4-sulfamoylphenyl)ethyl]carbamothioyl}amino)benzoesäure [German] [ACD/IUPAC Name]
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-({[2-(4-sulfamoylphenyl)ethyl]carbamothioyl}amino)benzoic acid [ACD/IUPAC Name]
5-{[({2-[4-(aminosulfonyl)phenyl]ethyl}amino)carbonothioyl]amino}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
Acide 2-(6-hydroxy-3-oxo-3H-xanthén-9-yl)-5-({[2-(4-sulfamoylphényl)éthyl]carbamothioyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[[[2-[4-(aminosulfonyl)phenyl]ethyl]amino]thioxomethyl]amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 896.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.6±3.0 kJ/mol
Flash Point: 496.2±37.1 °C
Index of Refraction: 1.787
Molar Refractivity: 153.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 21.56
ACD/KOC (pH 5.5): 129.53
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.65
Polar Surface Area: 209 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 100.1±5.0 dyne/cm
Molar Volume: 364.6±5.0 cm3

Click to predict properties on the Chemicalize site


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