2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide

C9H13F4IO3S — CID 172679832

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
SMILESI.O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C9H12F4O3S.HI/c10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;/h5-7H,1-4H2,(H,14,15,16);1H
InChIKeyAFYGOSGWUVUPKR-UHFFFAOYSA-N
MW404.16 g/mol
LogP3.16
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide (PubChem CID 172679832) has the molecular formula C9H13F4IO3S and a molecular weight of 404.16 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
PubChem CID172679832
Molecular FormulaC9H13F4IO3S
Molecular Weight404.16 g/mol
Exact Mass403.96
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
SMILESI.O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C9H12F4O3S.HI/c10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;/h5-7H,1-4H2,(H,14,15,16);1H
InChIKeyAFYGOSGWUVUPKR-UHFFFAOYSA-N
XLogP3.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.16
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide
CID 157133180
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58861636
sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59514422
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
CID 123733478
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane
CID 171922847
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid
CID 123809858
CID 162622155
CID 162622155
1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid
CID 89439705
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane
CID 161113417
decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87984539
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 123896429
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]heptane
CID 89413784

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide (CID 172679832) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide is I.O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide?
The InChIKey is AFYGOSGWUVUPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4O3S.HI/c10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;/h5-7H,1-4H2,(H,14,15,16);1H.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide?
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide has a molecular weight of 404.16 g/mol, XLogP of 3.16, 3 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]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide is sourced from PubChem (CID 172679832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).