2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

C12H13F6O5S- — CID 59445699

IUPAC2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C12H14F6O5S/c13-11(14,15)10(12(16,17)18,5-24(20,21)22)23-9(19)8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,20,21,22)/p-1
InChIKeyMEIFKUWURDIVJG-UHFFFAOYSA-M
MW383.29 g/mol
LogP2.37
Rot. Bonds4

About 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 59445699) has the molecular formula C12H13F6O5S- and a molecular weight of 383.29 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID59445699
Molecular FormulaC12H13F6O5S-
Molecular Weight383.29 g/mol
Exact Mass383.04
IUPAC Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C12H14F6O5S/c13-11(14,15)10(12(16,17)18,5-24(20,21)22)23-9(19)8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,20,21,22)/p-1
InChIKeyMEIFKUWURDIVJG-UHFFFAOYSA-M
XLogP2.37
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate with MolForge

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Related Compounds

2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445735
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140854803
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
CID 58195691
3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140770677
2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
CID 59445698
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
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384358
prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate
CID 158249913

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (CID 59445699) is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-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)C1CC2CCC1C2.
What is the InChIKey of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is MEIFKUWURDIVJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14F6O5S/c13-11(14,15)10(12(16,17)18,5-24(20,21)22)23-9(19)8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,20,21,22)/p-1.
What are the key properties of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 383.29 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 59445699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).