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

C14H15F6O7S- — CID 140770677

IUPAC3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
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)/p-1
InChIKeyBHRCCVCRYXUCDK-UHFFFAOYSA-M
MW441.32 g/mol
LogP2.23
Rot. Bonds6

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

3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140770677) has the molecular formula C14H15F6O7S- and a molecular weight of 441.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140770677
Molecular FormulaC14H15F6O7S-
Molecular Weight441.32 g/mol
Exact Mass441.04
IUPAC Name3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
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)/p-1
InChIKeyBHRCCVCRYXUCDK-UHFFFAOYSA-M
XLogP2.23
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-sulfonic acid
CID 126549856
2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445735
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
CID 159294157
CID 159294157
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445699
3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140770627
[4-(trifluoromethylsulfonylamino)cyclohexyl] prop-2-enoate
CID 58980520
3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140850758
[4-[diethyl-(4-prop-2-enoyloxycyclohexanecarbonyl)germyl]carbonylcyclohexyl] prop-2-enoate
CID 140658540
2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384358
bis(2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(methyl 2-methylprop-2-enoate);bis(methyl prop-2-enoate);3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;bis(3,3,3-trifluoro-2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate);3,3,3-trifluoro-2-(5-oxo-2-prop-2-enoyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 159178733

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 140770677) is 3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate 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-sulfonate?
The InChIKey is BHRCCVCRYXUCDK-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 441.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-sulfonate is sourced from PubChem (CID 140770677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).