2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid

C10H13F3O3S — CID 58445654

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid
SMILESCC(C1CC2C=CC1C2)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C10H13F3O3S/c1-9(10(11,12)13,17(14,15)16)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3,(H,14,15,16)
InChIKeyIZTDUCCFAUBFQI-UHFFFAOYSA-N
MW270.27 g/mol
LogP2.41
Rot. Bonds2

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

2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid (PubChem CID 58445654) has the molecular formula C10H13F3O3S and a molecular weight of 270.27 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid
PubChem CID58445654
Molecular FormulaC10H13F3O3S
Molecular Weight270.27 g/mol
Exact Mass270.05
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid
SMILESCC(C1CC2C=CC1C2)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C10H13F3O3S/c1-9(10(11,12)13,17(14,15)16)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3,(H,14,15,16)
InChIKeyIZTDUCCFAUBFQI-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 52.41
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 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid (CID 58445654) is 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid is CC(C1CC2C=CC1C2)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid?
The InChIKey is IZTDUCCFAUBFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O3S/c1-9(10(11,12)13,17(14,15)16)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3,(H,14,15,16).
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid?
2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid has a molecular weight of 270.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid is sourced from PubChem (CID 58445654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).