2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate

C15H21F4O5S- — CID 58391666

IUPAC2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C2
InChIInChI=1S/C15H22F4O5S/c1-4-13(2,3)12(20)24-11-7-8-5-9(11)10(6-8)14(16,17)15(18,19)25(21,22)23/h8-11H,4-7H2,1-3H3,(H,21,22,23)/p-1
InChIKeySTUASMJPOZIWSF-UHFFFAOYSA-M
MW389.39 g/mol
LogP3.15
Rot. Bonds6

About 2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate

2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 58391666) has the molecular formula C15H21F4O5S- and a molecular weight of 389.39 g/mol. Its IUPAC name is 2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID58391666
Molecular FormulaC15H21F4O5S-
Molecular Weight389.39 g/mol
Exact Mass389.11
IUPAC Name2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C2
InChIInChI=1S/C15H22F4O5S/c1-4-13(2,3)12(20)24-11-7-8-5-9(11)10(6-8)14(16,17)15(18,19)25(21,22)23/h8-11H,4-7H2,1-3H3,(H,21,22,23)/p-1
InChIKeySTUASMJPOZIWSF-UHFFFAOYSA-M
XLogP3.15
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate with MolForge

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Related Compounds

[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 59623490
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 160768735
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 87402846
[6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate
CID 162601863
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 71004666
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 161064225
[3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate
CID 126735845
[4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate
CID 140866340
(1,2,6-trimethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 58545307
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58861636

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate (CID 58391666) is 2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate is CCC(C)(C)C(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C2.
What is the InChIKey of 2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is STUASMJPOZIWSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22F4O5S/c1-4-13(2,3)12(20)24-11-7-8-5-9(11)10(6-8)14(16,17)15(18,19)25(21,22)23/h8-11H,4-7H2,1-3H3,(H,21,22,23)/p-1.
What are the key properties of 2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate?
2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 389.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 58391666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).