ChemSpider 2D Image | S-{(2E)-2-{[(1Z)-4-Amino-1,5,5-trihydroxy-1,4-pentadien-1-yl]amino}-3-[(2,2-dihydroxyvinyl)amino]-3-hydroxy-2-propen-1-yl} benzenesulfonothioate | C16H21N3O8S2

S-{(2E)-2-{[(1Z)-4-Amino-1,5,5-trihydroxy-1,4-pentadien-1-yl]amino}-3-[(2,2-dihydroxyvinyl)amino]-3-hydroxy-2-propen-1-yl} benzenesulfonothioate

  • Molecular FormulaC16H21N3O8S2
  • Average mass447.483 Da
  • Monoisotopic mass447.076996 Da
  • ChemSpider ID95745402

More details:

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

Benzènesulfonothioate de S-{(2E)-2-{[(1Z)-4-amino-1,5,5-trihydroxy-1,4-pentadién-1-yl]amino}-3-[(2,2-dihydroxyvinyl)amino]-3-hydroxy-2-propén-1-yle} [French] [ACD/IUPAC Name]
Benzenesulfonothioic acid, S-[(2E)-2-[[(1Z)-4-amino-1,5,5-trihydroxy-1,4-pentadien-1-yl]amino]-3-[(2,2-dihydroxyethenyl)amino]-3-hydroxy-2-propen-1-yl] ester [ACD/Index Name]
S-{(2E)-2-{[(1Z)-4-Amino-1,5,5-trihydroxy-1,4-pentadien-1-yl]amino}-3-[(2,2-dihydroxyvinyl)amino]-3-hydroxy-2-propen-1-yl} benzenesulfonothioate [ACD/IUPAC Name]
S-{(2E)-2-{[(1Z)-4-Amino-1,5,5-trihydroxy-1,4-pentadien-1-yl]amino}-3-[(2,2-dihydroxyvinyl)amino]-3-hydroxy-2-propen-1-yl}-benzolsulfonothioat [German] [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: 852.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.9±3.0 kJ/mol
Flash Point: 469.5±37.1 °C
Index of Refraction: 1.723
Molar Refractivity: 108.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -1.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.81
ACD/LogD (pH 7.4): -1.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.42
Polar Surface Area: 239 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 94.7±3.0 dyne/cm
Molar Volume: 273.4±3.0 cm3

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