2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

C11H13F6O5S- — CID 59445735

IUPAC2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C11H14F6O5S/c12-10(13,14)9(11(15,16)17,6-23(19,20)21)22-8(18)7-4-2-1-3-5-7/h7H,1-6H2,(H,19,20,21)/p-1
InChIKeyQSPWRUKHDHHFER-UHFFFAOYSA-M
MW371.28 g/mol
LogP2.52
Rot. Bonds4

About 2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 59445735) has the molecular formula C11H13F6O5S- and a molecular weight of 371.28 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID59445735
Molecular FormulaC11H13F6O5S-
Molecular Weight371.28 g/mol
Exact Mass371.04
IUPAC Name2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C11H14F6O5S/c12-10(13,14)9(11(15,16)17,6-23(19,20)21)22-8(18)7-4-2-1-3-5-7/h7H,1-6H2,(H,19,20,21)/p-1
InChIKeyQSPWRUKHDHHFER-UHFFFAOYSA-M
XLogP2.52
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-sulfonate
CID 140770677
[1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate
CID 170396336
2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
CID 59445698
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445699
2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140854803
3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140850758
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-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134419298
3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 126549856
sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 87644659
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
tert-butyl cyclododecanecarboxylate
CID 154013086

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (CID 59445735) is 2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCCCC1.
What is the InChIKey of 2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is QSPWRUKHDHHFER-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F6O5S/c12-10(13,14)9(11(15,16)17,6-23(19,20)21)22-8(18)7-4-2-1-3-5-7/h7H,1-6H2,(H,19,20,21)/p-1.
What are the key properties of 2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 371.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 59445735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).