1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate

C6H7F6O4P — CID 138504239

IUPAC1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate
SMILESC=CCOP(=O)(O)OC(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C6H7F6O4P/c1-2-3-15-17(13,14)16-5(9,4(7)8)6(10,11)12/h2,4H,1,3H2,(H,13,14)
InChIKeyBFTHUBKZYKKUJH-UHFFFAOYSA-N
MW288.08 g/mol
LogP2.80
Rot. Bonds6

About 1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate

1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate (PubChem CID 138504239) has the molecular formula C6H7F6O4P and a molecular weight of 288.08 g/mol. Its IUPAC name is 1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate.

Molecular Properties

Compound Name1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate
PubChem CID138504239
Molecular FormulaC6H7F6O4P
Molecular Weight288.08 g/mol
Exact Mass288.00
IUPAC Name1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate
SMILESC=CCOP(=O)(O)OC(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C6H7F6O4P/c1-2-3-15-17(13,14)16-5(9,4(7)8)6(10,11)12/h2,4H,1,3H2,(H,13,14)
InChIKeyBFTHUBKZYKKUJH-UHFFFAOYSA-N
XLogP2.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.08
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate?
The IUPAC name of 1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate (CID 138504239) is 1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate.
What is the SMILES notation for 1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate?
The canonical SMILES for 1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate is C=CCOP(=O)(O)OC(F)(C(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate?
The InChIKey is BFTHUBKZYKKUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F6O4P/c1-2-3-15-17(13,14)16-5(9,4(7)8)6(10,11)12/h2,4H,1,3H2,(H,13,14).
What are the key properties of 1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate?
1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate has a molecular weight of 288.08 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3-hexafluoropropan-2-yl prop-2-enyl hydrogen phosphate is sourced from PubChem (CID 138504239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).