methyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium

C9H11F9O2P+ — CID 58225249

IUPACmethyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium
SMILESC[P+](=O)OCCCC(CC(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F9O2P/c1-21(19)20-4-2-3-6(8(13,14)15,9(16,17)18)5-7(10,11)12/h2-5H2,1H3/q+1
InChIKeySUDJMMNHLGKXHS-UHFFFAOYSA-N
MW353.14 g/mol
LogP5.22
Rot. Bonds6

About methyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium

methyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium (PubChem CID 58225249) has the molecular formula C9H11F9O2P+ and a molecular weight of 353.14 g/mol. Its IUPAC name is methyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium.

Molecular Properties

Compound Namemethyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium
PubChem CID58225249
Molecular FormulaC9H11F9O2P+
Molecular Weight353.14 g/mol
Exact Mass353.03
IUPAC Namemethyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium
SMILESC[P+](=O)OCCCC(CC(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F9O2P/c1-21(19)20-4-2-3-6(8(13,14)15,9(16,17)18)5-7(10,11)12/h2-5H2,1H3/q+1
InChIKeySUDJMMNHLGKXHS-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.14
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium?
The IUPAC name of methyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium (CID 58225249) is methyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium.
What is the SMILES notation for methyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium?
The canonical SMILES for methyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium is C[P+](=O)OCCCC(CC(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium?
The InChIKey is SUDJMMNHLGKXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F9O2P/c1-21(19)20-4-2-3-6(8(13,14)15,9(16,17)18)5-7(10,11)12/h2-5H2,1H3/q+1.
What are the key properties of methyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium?
methyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium has a molecular weight of 353.14 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-oxo-[6,6,6-trifluoro-4,4-bis(trifluoromethyl)hexoxy]phosphanium is sourced from PubChem (CID 58225249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).