Found 1 result

Search term: WOPVVDCZRMHHHV-SJORKVTESA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3S,4R)-3-Hydroxy-2,2-dimethyl-4-(6-nitro-3-oxo-1,2-benzothiazol-2(3H)-yl)-6-chromanecarbonitrile | C19H15N3O5S

(3S,4R)-3-Hydroxy-2,2-dimethyl-4-(6-nitro-3-oxo-1,2-benzothiazol-2(3H)-yl)-6-chromanecarbonitrile

  • Molecular FormulaC19H15N3O5S
  • Average mass397.405 Da
  • Monoisotopic mass397.073242 Da
  • ChemSpider ID23335178

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4R)-3-Hydroxy-2,2-dimethyl-4-(6-nitro-3-oxo-1,2-benzothiazol-2(3H)-yl)-6-chromancarbonitril [German] [ACD/IUPAC Name]
(3S,4R)-3-Hydroxy-2,2-dimethyl-4-(6-nitro-3-oxo-1,2-benzothiazol-2(3H)-yl)-6-chromanecarbonitrile [ACD/IUPAC Name]
(3S,4R)-3-Hydroxy-2,2-diméthyl-4-(6-nitro-3-oxo-1,2-benzothiazol-2(3H)-yl)-6-chromanecarbonitrile [French] [ACD/IUPAC Name]
2H-1-Benzopyran-6-carbonitrile, 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-(6-nitro-3-oxo-1,2-benzisothiazol-2(3H)-yl)-, (3S,4R)- [ACD/Index Name]
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(6-nitro-3-oxo-1,2-benzothiazol-2(3H)-yl)-3,4-dihydro-2H-chromene-6-carbonitrile
(3S,4R)-3-Hydroxy-2,2-dimethyl-4-(6-nitro-3-oxo-3Hbenzo[d]isothiazol-2-yl)-chroman-6-carbonitrile
CHEMBL473540

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

Density: 1.6±0.1 g/cm3
Boiling Point: 603.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 318.6±34.3 °C
Index of Refraction: 1.730
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.14
ACD/KOC (pH 5.5): 795.21
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.14
ACD/KOC (pH 7.4): 795.21
Polar Surface Area: 145 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 87.3±5.0 dyne/cm
Molar Volume: 253.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement