3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate

C11H14F3O3S- — CID 58445720

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate
SMILESCC(CC1CC2C=CC1C2)(C(F)(F)F)S(=O)(=O)[O-]
InChIInChI=1S/C11H15F3O3S/c1-10(11(12,13)14,18(15,16)17)6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3,(H,15,16,17)/p-1
InChIKeyXRBIIUPFHKXLLH-UHFFFAOYSA-M
MW283.29 g/mol
LogP2.45
Rot. Bonds3

About 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate

3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate (PubChem CID 58445720) has the molecular formula C11H14F3O3S- and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate
PubChem CID58445720
Molecular FormulaC11H14F3O3S-
Molecular Weight283.29 g/mol
Exact Mass283.06
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate
SMILESCC(CC1CC2C=CC1C2)(C(F)(F)F)S(=O)(=O)[O-]
InChIInChI=1S/C11H15F3O3S/c1-10(11(12,13)14,18(15,16)17)6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3,(H,15,16,17)/p-1
InChIKeyXRBIIUPFHKXLLH-UHFFFAOYSA-M
XLogP2.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Palladium(2+);prop-1-ene;tricyclo[5.2.1.02,6]deca-3,8-diene;trifluoromethanesulfonate
CID 20229021
5-[2,2-Difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 58021687
5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 58021731
5-[2-(Trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 58104799
5-[4-(Trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene
CID 58104805
5-[2-Methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 58104806
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58108181
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58108182
2-Bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate
CID 58108188
2-Bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid
CID 58108189
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonate
CID 58108194
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 58108195

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate (CID 58445720) is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate is CC(CC1CC2C=CC1C2)(C(F)(F)F)S(=O)(=O)[O-].
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate?
The InChIKey is XRBIIUPFHKXLLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15F3O3S/c1-10(11(12,13)14,18(15,16)17)6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3,(H,15,16,17)/p-1.
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate?
3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate has a molecular weight of 283.29 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate is sourced from PubChem (CID 58445720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).