ChemSpider 2D Image | Aspirochlorine | C12H9ClN2O5S2

Aspirochlorine

  • Molecular FormulaC12H9ClN2O5S2
  • Average mass360.793 Da
  • Monoisotopic mass359.964142 Da
  • ChemSpider ID23326711

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,9S,12S)-6-Chlor-5-hydroxy-15-methoxy-2-oxa-10,11-dithia-13,15-diazatetracyclo[10.2.2.01,9.03,8]hexadeca-3,5,7-trien-14,16-dion [German] [ACD/IUPAC Name]
(1R,9S,12S)-6-Chloro-5-hydroxy-15-methoxy-2-oxa-10,11-dithia-13,15-diazatetracyclo[10.2.2.01,9.03,8]hexadeca-3,5,7-triene-14,16-dione [ACD/IUPAC Name]
(1R,9S,12S)-6-Chloro-5-hydroxy-15-méthoxy-2-oxa-10,11-dithia-13,15-diazatétracyclo[10.2.2.01,9.03,8]hexadéca-3,5,7-triène-14,16-dione [French] [ACD/IUPAC Name]
10bH-5a,3-(Iminomethano)-5H-benzofuro[2,3-f]-1,2,4-dithiazepine-5,12-dione, 9-chloro-3,4-dihydro-8-hydroxy-11-methoxy-, (3S,5aR,10bS)- [ACD/Index Name]
Aspirochlorine
(1R,9S,12S)-6-Chloro-5-hydroxy-15-methoxy-2-oxa-10,11-dithia-13,15-diazatetracyclo[10.2.2.0(1,9).0(3,8)]hexadeca-3,5,7-triene-14,16-dione
(3S,5aR,10bS)-9-chloro-8-hydroxy-11-methoxy-3,4-dihydro-5H,10bH-5a,3-(epiminomethano)[1]benzofuro[2,3-f][1,2,4]dithiazepine-5,12-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL470243/

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.810
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.91
ACD/KOC (pH 5.5): 152.54
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 4.93
ACD/KOC (pH 7.4): 95.17
Polar Surface Area: 139 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 105.4±5.0 dyne/cm
Molar Volume: 190.0±5.0 cm3

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