3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C14H18F6O7S — CID 134419298

IUPAC3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCCC(=O)OC1CCC(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H18F6O7S/c1-2-10(21)26-9-5-3-8(4-6-9)11(22)27-12(13(15,16)17,14(18,19)20)7-28(23,24)25/h8-9H,2-7H2,1H3,(H,23,24,25)
InChIKeyQPSWZBFXELUIHS-UHFFFAOYSA-N
MW444.35 g/mol
LogP2.79
Rot. Bonds6

About 3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 134419298) has the molecular formula C14H18F6O7S and a molecular weight of 444.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID134419298
Molecular FormulaC14H18F6O7S
Molecular Weight444.35 g/mol
Exact Mass444.07
IUPAC Name3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCCC(=O)OC1CCC(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H18F6O7S/c1-2-10(21)26-9-5-3-8(4-6-9)11(22)27-12(13(15,16)17,14(18,19)20)7-28(23,24)25/h8-9H,2-7H2,1H3,(H,23,24,25)
InChIKeyQPSWZBFXELUIHS-UHFFFAOYSA-N
XLogP2.79
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 126549856
3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140770677
2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384358
3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 134379926
2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
CID 59445698
3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134379923
2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445735
2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134380260
3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140850758
2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384490
3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 153308380
CID 157106049
CID 157106049

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 134419298) is 3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid is CCC(=O)OC1CCC(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is QPSWZBFXELUIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O7S/c1-2-10(21)26-9-5-3-8(4-6-9)11(22)27-12(13(15,16)17,14(18,19)20)7-28(23,24)25/h8-9H,2-7H2,1H3,(H,23,24,25).
What are the key properties of 3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 444.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 134419298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).