1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate

C14H19F4O6S- — CID 58445760

IUPAC1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
SMILESCC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C14H20F4O6S/c1-12(2,3)24-11(19)23-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)25(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22)/p-1
InChIKeyHIKLJWCVHPOPJK-UHFFFAOYSA-M
MW391.36 g/mol
LogP3.13
Rot. Bonds4

About 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate

1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate (PubChem CID 58445760) has the molecular formula C14H19F4O6S- and a molecular weight of 391.36 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
PubChem CID58445760
Molecular FormulaC14H19F4O6S-
Molecular Weight391.36 g/mol
Exact Mass391.08
IUPAC Name1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
SMILESCC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C14H20F4O6S/c1-12(2,3)24-11(19)23-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)25(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22)/p-1
InChIKeyHIKLJWCVHPOPJK-UHFFFAOYSA-M
XLogP3.13
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate
CID 58021691
Tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate
CID 58435950
2-(5-Acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58445670
2-(5-Acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58445671
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
CID 58445676
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 58445677
1,1,2,2-Tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
CID 58445751
2-[5-(2,2-Dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
CID 58445753
2-[5-(2,2-Dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58445754
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 58445761
1,1,2,2-Tetrafluoro-2-(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 58445775
Tert-butyl [1,1,1-trifluoro-2-methyl-3-(5-propan-2-yloxy-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 70809047

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate (CID 58445760) is 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate is CC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
The InChIKey is HIKLJWCVHPOPJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20F4O6S/c1-12(2,3)24-11(19)23-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)25(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate has a molecular weight of 391.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate is sourced from PubChem (CID 58445760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).