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'}

Analyze 2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid
CID 89007044
(2S)-2-(trifluoromethyl)cyclohexan-1-one
CID 7021848
(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
CID 98060988
methanesulfonic acid;2-sulfanylcyclohexan-1-one
CID 174582481
2,2-difluoro-2-(2-oxocyclohexyl)acetic acid
CID 84719815
2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
CID 158802577
carbanide;bis(cyclopentane);bis(trifluoromethanesulfonic acid);vanadium(2+)
CID 162298003
(2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate
CID 87903050
cyclohexen-1-ol;trifluoromethanesulfonic acid
CID 86640233
1-hydroxypyrrolidine-2,5-dione;trifluoromethanesulfonic acid
CID 22721506
2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium
CID 159314363
trifluoromethanesulfonic acid;hydrofluoride
CID 87139590

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).