[hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate

C12H2F10O6P2S — CID 21113814

IUPAC[hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate
SMILESO=P(O)(Oc1c(F)c(F)c(F)c(F)c1F)OP(O)(=S)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H2F10O6P2S/c13-1-3(15)7(19)11(8(20)4(1)16)26-29(23,24)28-30(25,31)27-12-9(21)5(17)2(14)6(18)10(12)22/h(H,23,24)(H,25,31)
InChIKeyOOPMDMOVTBEKKD-UHFFFAOYSA-N
MW526.14 g/mol
LogP4.87
Rot. Bonds6

About [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate

[hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate (PubChem CID 21113814) has the molecular formula C12H2F10O6P2S and a molecular weight of 526.14 g/mol. Its IUPAC name is [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate
PubChem CID21113814
Molecular FormulaC12H2F10O6P2S
Molecular Weight526.14 g/mol
Exact Mass525.89
IUPAC Name[hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate
SMILESO=P(O)(Oc1c(F)c(F)c(F)c(F)c1F)OP(O)(=S)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H2F10O6P2S/c13-1-3(15)7(19)11(8(20)4(1)16)26-29(23,24)28-30(25,31)27-12-9(21)5(17)2(14)6(18)10(12)22/h(H,23,24)(H,25,31)
InChIKeyOOPMDMOVTBEKKD-UHFFFAOYSA-N
XLogP4.87
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.14
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate?
The IUPAC name of [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate (CID 21113814) is [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate.
What is the SMILES notation for [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate?
The canonical SMILES for [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate is O=P(O)(Oc1c(F)c(F)c(F)c(F)c1F)OP(O)(=S)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate?
The InChIKey is OOPMDMOVTBEKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F10O6P2S/c13-1-3(15)7(19)11(8(20)4(1)16)26-29(23,24)28-30(25,31)27-12-9(21)5(17)2(14)6(18)10(12)22/h(H,23,24)(H,25,31).
What are the key properties of [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate?
[hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate has a molecular weight of 526.14 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate is sourced from PubChem (CID 21113814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).