ChemSpider 2D Image | 4-(5-Amino-9-hydroxy-1,3,6-trioxo-3,3a,11b,11c-tetrahydro-6H-chromeno[4',3':4,5]thiopyrano[2,3-c]pyrrol-2(1H)-yl)benzoic acid | C21H14N2O7S

4-(5-Amino-9-hydroxy-1,3,6-trioxo-3,3a,11b,11c-tetrahydro-6H-chromeno[4',3':4,5]thiopyrano[2,3-c]pyrrol-2(1H)-yl)benzoic acid

  • Molecular FormulaC21H14N2O7S
  • Average mass438.410 Da
  • Monoisotopic mass438.052185 Da
  • ChemSpider ID29347679

More details:

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

4-(5-Amino-9-hydroxy-1,3,6-trioxo-3,3a,11b,11c-tetrahydro-6H-chromeno[4',3':4,5]thiopyrano[2,3-c]pyrrol-2(1H)-yl)benzoesäure [German] [ACD/IUPAC Name]
4-(5-Amino-9-hydroxy-1,3,6-trioxo-3,3a,11b,11c-tetrahydro-6H-chromeno[4',3':4,5]thiopyrano[2,3-c]pyrrol-2(1H)-yl)benzoic acid [ACD/IUPAC Name]
Acide 4-(5-amino-9-hydroxy-1,3,6-trioxo-3,3a,11b,11c-tétrahydro-6H-chroméno[4',3':4,5]thiopyrano[2,3-c]pyrrol-2(1H)-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(5-amino-3,3a,11b,11c-tetrahydro-9-hydroxy-1,3,6-trioxo-6H-[1]benzopyrano[4',3':4,5]thiopyrano[2,3-c]pyrrol-2(1H)-yl)- [ACD/Index Name]
1401586-64-8 [RN]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 836.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.4±3.0 kJ/mol
Flash Point: 459.8±34.3 °C
Index of Refraction: 1.819
Molar Refractivity: 107.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 2.94
ACD/KOC (pH 5.5): 33.34
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 112.0±5.0 dyne/cm
Molar Volume: 246.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement