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

C14H16F6O7S — CID 126549856

IUPAC3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESC=CC(=O)OC1CCC(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H16F6O7S/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/h2,8-9H,1,3-7H2,(H,23,24,25)
InChIKeyBHRCCVCRYXUCDK-UHFFFAOYSA-N
MW442.33 g/mol
LogP2.57
Rot. Bonds6

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

3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 126549856) has the molecular formula C14H16F6O7S and a molecular weight of 442.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID126549856
Molecular FormulaC14H16F6O7S
Molecular Weight442.33 g/mol
Exact Mass442.05
IUPAC Name3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESC=CC(=O)OC1CCC(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H16F6O7S/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/h2,8-9H,1,3-7H2,(H,23,24,25)
InChIKeyBHRCCVCRYXUCDK-UHFFFAOYSA-N
XLogP2.57
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-sulfonate
CID 140770677
3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134419298
2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid
CID 166816239
2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384358
CID 159294157
CID 159294157
2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
CID 59445698
2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445735
[4-(trifluoromethylsulfonylamino)cyclohexyl] prop-2-enoate
CID 58980520
3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 126549837
[4-[diethyl-(4-prop-2-enoyloxycyclohexanecarbonyl)germyl]carbonylcyclohexyl] prop-2-enoate
CID 140658540
3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 134379926
[4-(hydroxymethyl)cyclohexyl] prop-2-enoate
CID 135259704

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 126549856) is 3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid is C=CC(=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-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is BHRCCVCRYXUCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O7S/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/h2,8-9H,1,3-7H2,(H,23,24,25).
What are the key properties of 3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 442.33 g/mol, XLogP of 2.57, 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-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 126549856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).