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

C11H15F3O3S — CID 58445721

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid
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)
InChIKeyXRBIIUPFHKXLLH-UHFFFAOYSA-N
MW284.30 g/mol
LogP2.80
Rot. Bonds3

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

3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid (PubChem CID 58445721) has the molecular formula C11H15F3O3S and a molecular weight of 284.30 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid
PubChem CID58445721
Molecular FormulaC11H15F3O3S
Molecular Weight284.30 g/mol
Exact Mass284.07
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid
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)
InChIKeyXRBIIUPFHKXLLH-UHFFFAOYSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-sulfonic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid (CID 58445721) is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid 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-sulfonic acid?
The InChIKey is XRBIIUPFHKXLLH-UHFFFAOYSA-N. 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).
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid?
3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid has a molecular weight of 284.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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-sulfonic acid is sourced from PubChem (CID 58445721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).