ChemSpider 2D Image | 4-{4-[(1E,3E)-5-(1,3-Dibutyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)-1,3-pentadien-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzenesulfonic acid | C27H32N4O7S

4-{4-[(1E,3E)-5-(1,3-Dibutyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)-1,3-pentadien-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzenesulfonic acid

  • Molecular FormulaC27H32N4O7S
  • Average mass556.631 Da
  • Monoisotopic mass556.199158 Da
  • ChemSpider ID4943940
  • Double-bond stereo - Double-bond stereo


More details:






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

4-{4-[(1E,3E)-5-(1,3-Dibutyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden)-1,3-pentadien-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzolsulfonsäure [German] [ACD/IUPAC Name]
4-{4-[(1E,3E)-5-(1,3-Dibutyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)-1,3-pentadien-1-yl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzenesulfonic acid [ACD/IUPAC Name]
Acide 4-{4-[(1E,3E)-5-(1,3-dibutyl-2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène)-1,3-pentadién-1-yl]-3-méthyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-[4-[(1E,3E)-5-(1,3-dibutyltetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1,3-pentadien-1-yl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]- [ACD/Index Name]
4-{4-[(1E,3E)-5-(1,3-DIBUTYL-2,4,6-TRIOXO-1,3-DIAZINAN-5-YLIDENE)PENTA-1,3-DIEN-1-YL]-3-METHYL-5-OXO-4H-PYRAZOL-1-YL}BENZENESULFONIC ACID
79811-16-8 [RN]
Benzenesulfonic acid, 4-(4-(5-(1,3-dibutyltetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1,3-pentadienyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-

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

NK 2935 [DBID]
WW 781 [DBID]
WW-781 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 147.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -3.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 422.2±7.0 cm3

Click to predict properties on the Chemicalize site






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