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

C6H3F5O6P2S — CID 91260360

IUPAC[hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] dihydrogen phosphate
SMILESO=P(O)(O)OP(O)(=S)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6H3F5O6P2S/c7-1-2(8)4(10)6(5(11)3(1)9)16-19(15,20)17-18(12,13)14/h(H,15,20)(H2,12,13,14)
InChIKeyKIWXREXKKFDFHF-UHFFFAOYSA-N
MW360.09 g/mol
LogP2.09
Rot. Bonds4

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

[hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] dihydrogen phosphate (PubChem CID 91260360) has the molecular formula C6H3F5O6P2S and a molecular weight of 360.09 g/mol. Its IUPAC name is [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] dihydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] dihydrogen phosphate
PubChem CID91260360
Molecular FormulaC6H3F5O6P2S
Molecular Weight360.09 g/mol
Exact Mass359.90
IUPAC Name[hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] dihydrogen phosphate
SMILESO=P(O)(O)OP(O)(=S)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6H3F5O6P2S/c7-1-2(8)4(10)6(5(11)3(1)9)16-19(15,20)17-18(12,13)14/h(H,15,20)(H2,12,13,14)
InChIKeyKIWXREXKKFDFHF-UHFFFAOYSA-N
XLogP2.09
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.09
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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] dihydrogen phosphate?
The IUPAC name of [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] dihydrogen phosphate (CID 91260360) is [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] dihydrogen phosphate.
What is the SMILES notation for [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] dihydrogen phosphate?
The canonical SMILES for [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] dihydrogen phosphate is O=P(O)(O)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] dihydrogen phosphate?
The InChIKey is KIWXREXKKFDFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F5O6P2S/c7-1-2(8)4(10)6(5(11)3(1)9)16-19(15,20)17-18(12,13)14/h(H,15,20)(H2,12,13,14).
What are the key properties of [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] dihydrogen phosphate?
[hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] dihydrogen phosphate has a molecular weight of 360.09 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] dihydrogen phosphate is sourced from PubChem (CID 91260360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).