(3,3-difluoro-2-oxohexyl)phosphonic acid

C6H11F2O4P — CID 19088811

IUPAC(3,3-difluoro-2-oxohexyl)phosphonic acid
SMILESCCCC(F)(F)C(=O)CP(=O)(O)O
InChIInChI=1S/C6H11F2O4P/c1-2-3-6(7,8)5(9)4-13(10,11)12/h2-4H2,1H3,(H2,10,11,12)
InChIKeyRQVQRWDOJUCQMP-UHFFFAOYSA-N
MW216.12 g/mol
LogP1.17
Rot. Bonds5

About (3,3-difluoro-2-oxohexyl)phosphonic acid

(3,3-difluoro-2-oxohexyl)phosphonic acid (PubChem CID 19088811) has the molecular formula C6H11F2O4P and a molecular weight of 216.12 g/mol. Its IUPAC name is (3,3-difluoro-2-oxohexyl)phosphonic acid.

Molecular Properties

Compound Name(3,3-difluoro-2-oxohexyl)phosphonic acid
PubChem CID19088811
Molecular FormulaC6H11F2O4P
Molecular Weight216.12 g/mol
Exact Mass216.04
IUPAC Name(3,3-difluoro-2-oxohexyl)phosphonic acid
SMILESCCCC(F)(F)C(=O)CP(=O)(O)O
InChIInChI=1S/C6H11F2O4P/c1-2-3-6(7,8)5(9)4-13(10,11)12/h2-4H2,1H3,(H2,10,11,12)
InChIKeyRQVQRWDOJUCQMP-UHFFFAOYSA-N
XLogP1.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-oxohexyl)phosphonic acid?
The IUPAC name of (3,3-difluoro-2-oxohexyl)phosphonic acid (CID 19088811) is (3,3-difluoro-2-oxohexyl)phosphonic acid.
What is the SMILES notation for (3,3-difluoro-2-oxohexyl)phosphonic acid?
The canonical SMILES for (3,3-difluoro-2-oxohexyl)phosphonic acid is CCCC(F)(F)C(=O)CP(=O)(O)O.
What is the InChIKey of (3,3-difluoro-2-oxohexyl)phosphonic acid?
The InChIKey is RQVQRWDOJUCQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2O4P/c1-2-3-6(7,8)5(9)4-13(10,11)12/h2-4H2,1H3,(H2,10,11,12).
What are the key properties of (3,3-difluoro-2-oxohexyl)phosphonic acid?
(3,3-difluoro-2-oxohexyl)phosphonic acid has a molecular weight of 216.12 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-2-oxohexyl)phosphonic acid is sourced from PubChem (CID 19088811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).