(2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium

C7H10F2O4P+ — CID 167188766

IUPAC(2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium
SMILESCCC1([P+](C)(F)F)COC(=O)C(=O)O1
InChIInChI=1S/C7H10F2O4P/c1-3-7(14(2,8)9)4-12-5(10)6(11)13-7/h3-4H2,1-2H3/q+1
InChIKeyONFGJNOENOQSHU-UHFFFAOYSA-N
MW227.12 g/mol
LogP1.61
Rot. Bonds2

About (2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium

(2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium (PubChem CID 167188766) has the molecular formula C7H10F2O4P+ and a molecular weight of 227.12 g/mol. Its IUPAC name is (2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium.

Molecular Properties

Compound Name(2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium
PubChem CID167188766
Molecular FormulaC7H10F2O4P+
Molecular Weight227.12 g/mol
Exact Mass227.03
IUPAC Name(2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium
SMILESCCC1([P+](C)(F)F)COC(=O)C(=O)O1
InChIInChI=1S/C7H10F2O4P/c1-3-7(14(2,8)9)4-12-5(10)6(11)13-7/h3-4H2,1-2H3/q+1
InChIKeyONFGJNOENOQSHU-UHFFFAOYSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.12
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium?
The IUPAC name of (2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium (CID 167188766) is (2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium.
What is the SMILES notation for (2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium?
The canonical SMILES for (2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium is CCC1([P+](C)(F)F)COC(=O)C(=O)O1.
What is the InChIKey of (2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium?
The InChIKey is ONFGJNOENOQSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O4P/c1-3-7(14(2,8)9)4-12-5(10)6(11)13-7/h3-4H2,1-2H3/q+1.
What are the key properties of (2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium?
(2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium has a molecular weight of 227.12 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5,6-dioxo-1,4-dioxan-2-yl)-difluoro-methylphosphanium is sourced from PubChem (CID 167188766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).