ChemSpider 2D Image | 2-(3,6-Dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid | C27H26N2O6S

2-(3,6-Dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid

  • Molecular FormulaC27H26N2O6S
  • Average mass506.570 Da
  • Monoisotopic mass506.151154 Da
  • ChemSpider ID35034880

More details:






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

2-(3,6-Dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoesäure [German] [ACD/IUPAC Name]
2-(3,6-Dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 2-(3,6-dihydroxy-9H-xanthén-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[[[(6-oxohexyl)amino]thioxomethyl]amino]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 698.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 376.0±34.3 °C
Index of Refraction: 1.698
Molar Refractivity: 139.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 32.63
ACD/KOC (pH 5.5): 150.78
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 5.82
Polar Surface Area: 160 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 74.3±3.0 dyne/cm
Molar Volume: 360.3±3.0 cm3

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