methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid

C3H7F5O8P2 — CID 159511101

IUPACmethyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid
SMILESCOP(=O)(O)OC(F)(F)C(F)(F)F.O=P(O)(O)O
InChIInChI=1S/C3H4F5O4P.H3O4P/c1-11-13(9,10)12-3(7,8)2(4,5)6;1-5(2,3)4/h1H3,(H,9,10);(H3,1,2,3,4)
InChIKeyYPOMJCJOZQXRND-UHFFFAOYSA-N
MW328.02 g/mol
LogP0.98
Rot. Bonds3

About methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid

methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid (PubChem CID 159511101) has the molecular formula C3H7F5O8P2 and a molecular weight of 328.02 g/mol. Its IUPAC name is methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Namemethyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid
PubChem CID159511101
Molecular FormulaC3H7F5O8P2
Molecular Weight328.02 g/mol
Exact Mass327.95
IUPAC Namemethyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid
SMILESCOP(=O)(O)OC(F)(F)C(F)(F)F.O=P(O)(O)O
InChIInChI=1S/C3H4F5O4P.H3O4P/c1-11-13(9,10)12-3(7,8)2(4,5)6;1-5(2,3)4/h1H3,(H,9,10);(H3,1,2,3,4)
InChIKeyYPOMJCJOZQXRND-UHFFFAOYSA-N
XLogP0.98
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.02
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(dimethyl hydrogen phosphate);titanium
CID 131876605
dimethyl hydrogen phosphate;heptahydrate
CID 175149976
dimethyl hydrogen phosphate;methane
CID 88807117
1,1,1,2,2,2-hexafluoroethane;phosphoric acid
CID 159148142
fluoro methyl hydrogen phosphate
CID 87128109
methoxy(1,1,2,2,2-pentafluoroethyl)phosphinic acid
CID 75530351
methyl 2-methylbut-3-yn-2-yl hydrogen phosphate
CID 123497642
ethene;methyl 2,2,2-trifluoroethyl hydrogen phosphate
CID 161228168
1,1-diethoxyethyl methyl hydrogen phosphate
CID 175400532
sodium;azane;dimethyl hydrogen phosphate;hydride
CID 175474279
2,3-dimethylbutane-2,3-diol;fluoro methyl hydrogen phosphate
CID 175130665
fluoro(methoxy)phosphinic acid
CID 23235630

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid?
The IUPAC name of methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid (CID 159511101) is methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid.
What is the SMILES notation for methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid?
The canonical SMILES for methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid is COP(=O)(O)OC(F)(F)C(F)(F)F.O=P(O)(O)O.
What is the InChIKey of methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid?
The InChIKey is YPOMJCJOZQXRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F5O4P.H3O4P/c1-11-13(9,10)12-3(7,8)2(4,5)6;1-5(2,3)4/h1H3,(H,9,10);(H3,1,2,3,4).
What are the key properties of methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid?
methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid has a molecular weight of 328.02 g/mol, XLogP of 0.98, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid is sourced from PubChem (CID 159511101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).