2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid

C7H12F3O4PS — CID 162622821

IUPAC2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid
SMILESO=C1CCCCC1P.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H11OP.CHF3O3S/c7-5-3-1-2-4-6(5)8;2-1(3,4)8(5,6)7/h6H,1-4,8H2;(H,5,6,7)
InChIKeyUBPHHNZLSJIIJT-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.77
Rot. Bonds

About 2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid

2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid (PubChem CID 162622821) has the molecular formula C7H12F3O4PS and a molecular weight of 280.20 g/mol. Its IUPAC name is 2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid
PubChem CID162622821
Molecular FormulaC7H12F3O4PS
Molecular Weight280.20 g/mol
Exact Mass280.01
IUPAC Name2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid
SMILESO=C1CCCCC1P.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H11OP.CHF3O3S/c7-5-3-1-2-4-6(5)8;2-1(3,4)8(5,6)7/h6H,1-4,8H2;(H,5,6,7)
InChIKeyUBPHHNZLSJIIJT-UHFFFAOYSA-N
XLogP1.77
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid?
The IUPAC name of 2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid (CID 162622821) is 2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid?
The canonical SMILES for 2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid is O=C1CCCCC1P.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid?
The InChIKey is UBPHHNZLSJIIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11OP.CHF3O3S/c7-5-3-1-2-4-6(5)8;2-1(3,4)8(5,6)7/h6H,1-4,8H2;(H,5,6,7).
What are the key properties of 2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid?
2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid has a molecular weight of 280.20 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid is sourced from PubChem (CID 162622821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).