ChemSpider 2D Image | (1R,3R,4S)-4-[({6-[(4-Cyano-2-fluorobenzyl)oxy]-2-naphthyl}sulfonyl)amino]-1,3-cyclohexanedicarboxylic acid | C26H23FN2O7S

(1R,3R,4S)-4-[({6-[(4-Cyano-2-fluorobenzyl)oxy]-2-naphthyl}sulfonyl)amino]-1,3-cyclohexanedicarboxylic acid

  • Molecular FormulaC26H23FN2O7S
  • Average mass526.533 Da
  • Monoisotopic mass526.120972 Da
  • ChemSpider ID26325218
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,3R,4S)-4-[({6-[(4-Cyan-2-fluorbenzyl)oxy]-2-naphthyl}sulfonyl)amino]-1,3-cyclohexandicarbonsäure [German] [ACD/IUPAC Name]
(1R,3R,4S)-4-[({6-[(4-Cyano-2-fluorobenzyl)oxy]-2-naphthyl}sulfonyl)amino]-1,3-cyclohexanedicarboxylic acid [ACD/IUPAC Name]
(1r,3r,4s)-4-[({6-[(4-Cyano-2-Fluorobenzyl)oxy]naphthalen-2-Yl}sulfonyl)amino]cyclohexane-1,3-Dicarboxylic Acid
1,3-Cyclohexanedicarboxylic acid, 4-[[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-naphthalenyl]sulfonyl]amino]-, (1R,3R,4S)- [ACD/Index Name]
Acide (1R,3R,4S)-4-[({6-[(4-cyano-2-fluorobenzyl)oxy]-2-naphtyl}sulfonyl)amino]-1,3-cyclohexanedicarboxylique [French] [ACD/IUPAC Name]
051

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

Density: 1.5±0.1 g/cm3
Boiling Point: 774.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.2±3.0 kJ/mol
Flash Point: 422.1±35.7 °C
Index of Refraction: 1.677
Molar Refractivity: 130.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.74
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 78.2±5.0 dyne/cm
Molar Volume: 347.5±5.0 cm3

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