ChemSpider 2D Image | METHYLTHYMOL BLUE FREE ACID | C37H44N2O13S

METHYLTHYMOL BLUE FREE ACID

  • Molecular FormulaC37H44N2O13S
  • Average mass756.816 Da
  • Monoisotopic mass756.256409 Da
  • ChemSpider ID65835

More details:






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

2,2',2'',2'''-{(1,1-Dioxido-3H-2,1-benzoxathiol-3,3-diyl)bis[(6-hydroxy-5-isopropyl-2-methyl-3,1-phenylen)methylennitrilo]}tetraessigsäure [German] [ACD/IUPAC Name]
2,2',2'',2'''-{(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-isopropyl-2-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid [ACD/IUPAC Name]
3778-22-1 [RN]
Acide 2,2',2'',2'''-{(1,1-dioxydo-3H-2,1-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-isopropyl-2-méthyl-3,1-phénylène)méthylènenitrilo]}tetraacétique [French] [ACD/IUPAC Name]
METHYLTHYMOL BLUE FREE ACID
{[3-(3-{3-[(Bis-carboxymethyl-amino)-methyl]-4-hydroxy-5-isopropyl-2-methyl-phenyl}-1,1-dioxo-1,3-dihydro-1-λ-6-benzo[c][1,2]oxathiol-3-yl)-6-hydroxy-5-isopropyl-2-methyl-benzyl]-carboxymethyl-amino}-acetic acid
{[3-(3-{3-[(Bis-carboxymethyl-amino)-methyl]-4-hydroxy-5-isopropyl-2-methyl-phenyl}-1,1-dioxo-1,3-dihydro-1-λ-6-benzo[c][1,2]oxathiol-3-yl)-6-hydroxy-5-isopropyl-2-methyl-benzyl]-carboxymethyl-amino}-acetic acid3,3'-Bis[[bis(carboxymethyl)amino]methyl]thymolsulfofphthalein trisodium salt dihydrate
1945-77-3 [RN]
2-[[5-[3-[3-[(bis(carboxymethyl)amino)methyl]-4-hydroxy-2-methyl-5-propan-2-yl-phenyl]-1,1-dioxo-benzo[c][1,2]oxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-yl-phenyl]methyl-(carboxymethyl)amino]ethanoic acidAIDS030546
2-[[5-[3-[3-[(bis(carboxymethyl)amino)methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxobenzo[c]oxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5FIM5R8VJ6 [DBID]
AIDS030546 [DBID]
AIDS-030546 [DBID]
NSC74311 [DBID]
UNII:5FIM5R8VJ6 [DBID]
UNII-5FIM5R8VJ6 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 891.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.8±3.0 kJ/mol
Flash Point: 493.0±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 190.0±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 5.20
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 248 Å2
Polarizability: 75.3±0.5 10-24cm3
Surface Tension: 68.9±3.0 dyne/cm
Molar Volume: 530.2±3.0 cm3

Click to predict properties on the Chemicalize site






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