2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate

C6H5F5O8P2 — CID 175075413

IUPAC2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6HF5O.H4O7P2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-8(2,3)7-9(4,5)6/h12H;(H2,1,2,3)(H2,4,5,6)
InChIKeyWAEWBTSHYMQDPQ-UHFFFAOYSA-N
MW362.04 g/mol
LogP1.28
Rot. Bonds2

About 2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate

2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate (PubChem CID 175075413) has the molecular formula C6H5F5O8P2 and a molecular weight of 362.04 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate
PubChem CID175075413
Molecular FormulaC6H5F5O8P2
Molecular Weight362.04 g/mol
Exact Mass361.94
IUPAC Name2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6HF5O.H4O7P2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-8(2,3)7-9(4,5)6/h12H;(H2,1,2,3)(H2,4,5,6)
InChIKeyWAEWBTSHYMQDPQ-UHFFFAOYSA-N
XLogP1.28
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.04
LogP ≤ 51.28
H-Bond Donors ≤ 55
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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Related Compounds

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dialuminum;phosphono dihydrogen phosphate
CID 175801807
2,3,4,5,6-pentafluorophenol;hydrochloride
CID 172845059
[hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] dihydrogen phosphate
CID 91260360
(2,3,4,5,6-pentafluorophenyl)sulfanyl-phosphonooxyphosphinic acid
CID 21113966
magnesium pyrophosphate hydrate
CID 176515646
beryllium;hydride;phosphono dihydrogen phosphate
CID 174815084
pentacalcium;hydride;phosphono dihydrogen phosphate
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copper;phosphono dihydrogen phosphate;phosphoric acid
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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate?
The IUPAC name of 2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate (CID 175075413) is 2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate.
What is the SMILES notation for 2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate?
The canonical SMILES for 2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate is O=P(O)(O)OP(=O)(O)O.Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate?
The InChIKey is WAEWBTSHYMQDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF5O.H4O7P2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-8(2,3)7-9(4,5)6/h12H;(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate?
2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate has a molecular weight of 362.04 g/mol, XLogP of 1.28, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorophenol;phosphono dihydrogen phosphate is sourced from PubChem (CID 175075413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).