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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Related Compounds

2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091845
2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
CID 162607525
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
bis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate
CID 89483111
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid
CID 134383366
3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid
CID 129061676
2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
CID 58823666
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
CID 172679832
3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 134237579
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl] formate
CID 98108160
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58861636

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).