ChemSpider 2D Image | Semixylenol orange | C26H25NO9S

Semixylenol orange

  • Molecular FormulaC26H25NO9S
  • Average mass527.543 Da
  • Monoisotopic mass527.125000 Da
  • ChemSpider ID164270

More details:






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

19329-67-0 [RN]
2,2'-({2-Hydroxy-5-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxido-3H-2,1-benzoxathiol-3-yl]-3-methylbenzyl}imino)diacetic acid [ACD/IUPAC Name]
2,2'-({2-Hydroxy-5-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxido-3H-2,1-benzoxathiol-3-yl]-3-methylbenzyl}imino)diessigsäure [German] [ACD/IUPAC Name]
Acide 2,2'-({2-hydroxy-5-[3-(4-hydroxy-3-méthylphényl)-1,1-dioxydo-3H-2,1-benzoxathiol-3-yl]-3-méthylbenzyl}imino)diacétique [French] [ACD/IUPAC Name]
Glycine, N-(carboxymethyl)-N-[[2-hydroxy-5-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxido-3H-2,1-benzoxathiol-3-yl]-3-methylphenyl]methyl]- [ACD/Index Name]
Semixylenol orange
[(CARBOXYMETHYL)({2-HYDROXY-5-[3-(4-HYDROXY-3-METHYLPHENYL)-1,1-DIOXO-2,1??-BENZOXATHIOL-3-YL]-3-METHYLPHENYL}METHYL)AMINO]ACETIC ACID
2,2'-((2-Hydroxy-5-(3-(4-hydroxy-3-methylphenyl)-1,1-dioxido-3H-benzo[c][1,2]oxathiol-3-yl)-3-methylbenzyl)azanediyl)diacetic acid
2-[carboxymethyl-[[2-hydroxy-5-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methylphenyl]methyl]amino]acetic acid
2213-68-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 741.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 402.3±32.9 °C
Index of Refraction: 1.675
Molar Refractivity: 132.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.23
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 74.7±3.0 dyne/cm
Molar Volume: 351.2±3.0 cm3

Click to predict properties on the Chemicalize site






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