ChemSpider 2D Image | 2-({2-[(6-Chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl}sulfanyl)benzoic acid | C16H12ClNO5S

2-({2-[(6-Chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl}sulfanyl)benzoic acid

  • Molecular FormulaC16H12ClNO5S
  • Average mass365.788 Da
  • Monoisotopic mass365.012482 Da
  • ChemSpider ID21690074

More details:






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

2-({2-[(6-Chlor-1,3-benzodioxol-5-yl)amino]-2-oxoethyl}sulfanyl)benzoesäure [German] [ACD/IUPAC Name]
2-({2-[(6-Chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl}sulfanyl)benzoic acid [ACD/IUPAC Name]
Acide 2-({2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoéthyl}sulfanyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]thio]- [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: 593.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 312.5±30.1 °C
Index of Refraction: 1.700
Molar Refractivity: 89.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 3.12
ACD/KOC (pH 5.5): 20.33
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.91
Polar Surface Area: 110 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 77.7±5.0 dyne/cm
Molar Volume: 231.9±5.0 cm3

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