[(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate

C24H30O7P2S — CID 134931910

IUPAC[(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C\SP(=O)(Oc1ccccc1)Oc1ccccc1)C1=CCCCC1
InChIInChI=1S/C24H30O7P2S/c1-3-27-32(25,28-4-2)31-24(21-14-8-5-9-15-21)20-34-33(26,29-22-16-10-6-11-17-22)30-23-18-12-7-13-19-23/h6-7,10-14,16-20H,3-5,8-9,15H2,1-2H3/b24-20-
InChIKeyCSGUAYPQGDQFSN-GFMRDNFCSA-N
MW524.51 g/mol
LogP8.53
Rot. Bonds13

About [(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate

[(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate (PubChem CID 134931910) has the molecular formula C24H30O7P2S and a molecular weight of 524.51 g/mol. Its IUPAC name is [(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate.

Molecular Properties

Compound Name[(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate
PubChem CID134931910
Molecular FormulaC24H30O7P2S
Molecular Weight524.51 g/mol
Exact Mass524.12
IUPAC Name[(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C\SP(=O)(Oc1ccccc1)Oc1ccccc1)C1=CCCCC1
InChIInChI=1S/C24H30O7P2S/c1-3-27-32(25,28-4-2)31-24(21-14-8-5-9-15-21)20-34-33(26,29-22-16-10-6-11-17-22)30-23-18-12-7-13-19-23/h6-7,10-14,16-20H,3-5,8-9,15H2,1-2H3/b24-20-
InChIKeyCSGUAYPQGDQFSN-GFMRDNFCSA-N
XLogP8.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate?
The IUPAC name of [(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate (CID 134931910) is [(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate.
What is the SMILES notation for [(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate?
The canonical SMILES for [(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate is CCOP(=O)(OCC)O/C(=C\SP(=O)(Oc1ccccc1)Oc1ccccc1)C1=CCCCC1.
What is the InChIKey of [(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate?
The InChIKey is CSGUAYPQGDQFSN-GFMRDNFCSA-N. The full InChI is InChI=1S/C24H30O7P2S/c1-3-27-32(25,28-4-2)31-24(21-14-8-5-9-15-21)20-34-33(26,29-22-16-10-6-11-17-22)30-23-18-12-7-13-19-23/h6-7,10-14,16-20H,3-5,8-9,15H2,1-2H3/b24-20-.
What are the key properties of [(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate?
[(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate has a molecular weight of 524.51 g/mol, XLogP of 8.53, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate is sourced from PubChem (CID 134931910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).