2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid

C10H15F3O4S — CID 129061581

IUPAC2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(OC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C10H15F3O4S/c11-10(12,13)9(5-18(14,15)16)17-8-4-6-1-2-7(8)3-6/h6-9H,1-5H2,(H,14,15,16)
InChIKeyPMCFPDVTBUWTOL-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.01
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid

2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061581) has the molecular formula C10H15F3O4S and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061581
Molecular FormulaC10H15F3O4S
Molecular Weight288.29 g/mol
Exact Mass288.06
IUPAC Name2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(OC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C10H15F3O4S/c11-10(12,13)9(5-18(14,15)16)17-8-4-6-1-2-7(8)3-6/h6-9H,1-5H2,(H,14,15,16)
InChIKeyPMCFPDVTBUWTOL-UHFFFAOYSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061581) is 2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid is O=S(=O)(O)CC(OC1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is PMCFPDVTBUWTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4S/c11-10(12,13)9(5-18(14,15)16)17-8-4-6-1-2-7(8)3-6/h6-9H,1-5H2,(H,14,15,16).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid?
2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 288.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).