ChemSpider 2D Image | 2-({[(2S,4S,6R)-6-[4-(Hydroxymethyl)phenyl]-2-(4-{[(phenylsulfonyl)amino]methyl}phenyl)-1,3-dioxan-4-yl]methyl}sulfanyl)nicotinic acid | C31H30N2O7S2

2-({[(2S,4S,6R)-6-[4-(Hydroxymethyl)phenyl]-2-(4-{[(phenylsulfonyl)amino]methyl}phenyl)-1,3-dioxan-4-yl]methyl}sulfanyl)nicotinic acid

  • Molecular FormulaC31H30N2O7S2
  • Average mass606.709 Da
  • Monoisotopic mass606.149414 Da
  • ChemSpider ID5128386

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-({[(2S,4S,6R)-6-[4-(Hydroxymethyl)phenyl]-2-(4-{[(phenylsulfonyl)amino]methyl}phenyl)-1,3-dioxan-4-yl]methyl}sulfanyl)nicotinic acid [ACD/IUPAC Name]
2-({[(2S,4S,6R)-6-[4-(Hydroxymethyl)phenyl]-2-(4-{[(phenylsulfonyl)amino]methyl}phenyl)-1,3-dioxan-4-yl]methyl}sulfanyl)nicotinsäure [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-[[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(phenylsulfonyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]thio]- [ACD/Index Name]
Acide 2-({[(2S,4S,6R)-6-[4-(hydroxyméthyl)phényl]-2-(4-{[(phénylsulfonyl)amino]méthyl}phényl)-1,3-dioxan-4-yl]méthyl}sulfanyl)nicotinique [French] [ACD/IUPAC Name]

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

DIOX2_014864 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 846.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.0±3.0 kJ/mol
Flash Point: 466.0±37.1 °C
Index of Refraction: 1.699
Molar Refractivity: 160.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 2.58
ACD/KOC (pH 5.5): 13.01
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.31
Polar Surface Area: 169 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 78.6±5.0 dyne/cm
Molar Volume: 416.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement