phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate

C6H9F7O7P2 — CID 87650320

IUPACphosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H9F7O7P2/c7-4(5(8,9)10,6(11,12)13)2-1-3-19-22(17,18)20-21(14,15)16/h1-3H2,(H,17,18)(H2,14,15,16)
InChIKeyYWVPLYIPYDBETE-UHFFFAOYSA-N
MW388.07 g/mol
LogP2.83
Rot. Bonds7

About phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate

phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate (PubChem CID 87650320) has the molecular formula C6H9F7O7P2 and a molecular weight of 388.07 g/mol. Its IUPAC name is phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate.

Molecular Properties

Compound Namephosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate
PubChem CID87650320
Molecular FormulaC6H9F7O7P2
Molecular Weight388.07 g/mol
Exact Mass387.97
IUPAC Namephosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H9F7O7P2/c7-4(5(8,9)10,6(11,12)13)2-1-3-19-22(17,18)20-21(14,15)16/h1-3H2,(H,17,18)(H2,14,15,16)
InChIKeyYWVPLYIPYDBETE-UHFFFAOYSA-N
XLogP2.83
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.07
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate
CID 152771675
butyl phosphono hydrogen phosphate
CID 22278195
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
(3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide
CID 5289334
[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
CID 141159700
tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate
CID 164885283
2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 118451812
6-hydroxyheptadecyl phosphono hydrogen phosphate
CID 57070151
sodium;hydride;6-oxohexyl phosphono hydrogen phosphate
CID 174569917
[hydroxy(2-methoxyethoxy)phosphoryl] phosphono hydrogen phosphate
CID 151699028
ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium
CID 87947601
3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate
CID 3035525

Frequently Asked Questions

What is the IUPAC name of phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate?
The IUPAC name of phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate (CID 87650320) is phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate.
What is the SMILES notation for phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate?
The canonical SMILES for phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate is O=P(O)(O)OP(=O)(O)OCCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate?
The InChIKey is YWVPLYIPYDBETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F7O7P2/c7-4(5(8,9)10,6(11,12)13)2-1-3-19-22(17,18)20-21(14,15)16/h1-3H2,(H,17,18)(H2,14,15,16).
What are the key properties of phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate?
phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate has a molecular weight of 388.07 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate is sourced from PubChem (CID 87650320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).