2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate

C14H19F4O5S- — CID 58445753

IUPAC2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
SMILESCC(C)(C)C(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C14H20F4O5S/c1-12(2,3)11(19)23-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)24(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22)/p-1
InChIKeyUAEVZSCFAHNYOJ-UHFFFAOYSA-M
MW375.36 g/mol
LogP2.76
Rot. Bonds4

About 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate

2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 58445753) has the molecular formula C14H19F4O5S- and a molecular weight of 375.36 g/mol. Its IUPAC name is 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID58445753
Molecular FormulaC14H19F4O5S-
Molecular Weight375.36 g/mol
Exact Mass375.09
IUPAC Name2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
SMILESCC(C)(C)C(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C14H20F4O5S/c1-12(2,3)11(19)23-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)24(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22)/p-1
InChIKeyUAEVZSCFAHNYOJ-UHFFFAOYSA-M
XLogP2.76
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate (CID 58445753) is 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate is CC(C)(C)C(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is UAEVZSCFAHNYOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20F4O5S/c1-12(2,3)11(19)23-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)24(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22)/p-1.
What are the key properties of 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate?
2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 375.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 58445753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).