ChemSpider 2D Image | 2,2',2'',2'''-{(2,2-Dioxido-3H-1,2-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid | C31H32N2O13S

2,2',2'',2'''-{(2,2-Dioxido-3H-1,2-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid

  • Molecular FormulaC31H32N2O13S
  • Average mass672.656 Da
  • Monoisotopic mass672.162537 Da
  • ChemSpider ID96684

More details:

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

2,2',2'',2'''-{(2,2-Dioxido-3H-1,2-benzoxathiol-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylen)methylennitrilo]}tetraessigsäure [German] [ACD/IUPAC Name]
2,2',2'',2'''-{(2,2-Dioxido-3H-1,2-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid [ACD/IUPAC Name]
Acide 2,2',2'',2'''-{(2,2-dioxydo-3H-1,2-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-méthyl-3,1-phénylène)méthylènenitrilo]}tetraacétique [French] [ACD/IUPAC 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: 904.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.7±3.0 kJ/mol
Flash Point: 500.6±34.3 °C
Index of Refraction: 1.679
Molar Refractivity: 162.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 1.82
ACD/LogD (pH 5.5): -3.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 248 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 82.9±3.0 dyne/cm
Molar Volume: 430.0±3.0 cm3

Click to predict properties on the Chemicalize site


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