sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

C9H11F4NaO3S — CID 59514422

IUPACsodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.[Na+]
InChIInChI=1S/C9H12F4O3S.Na/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);/q;+1/p-1
InChIKeyJXOZYYYEKZPLDW-UHFFFAOYSA-M
MW298.23 g/mol
LogP-0.80
Rot. Bonds3

About sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 59514422) has the molecular formula C9H11F4NaO3S and a molecular weight of 298.23 g/mol. Its IUPAC name is sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Namesodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID59514422
Molecular FormulaC9H11F4NaO3S
Molecular Weight298.23 g/mol
Exact Mass298.03
IUPAC Namesodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.[Na+]
InChIInChI=1S/C9H12F4O3S.Na/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);/q;+1/p-1
InChIKeyJXOZYYYEKZPLDW-UHFFFAOYSA-M
XLogP-0.80
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-tetrafluoroethanesulfonate
CID 58861636
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
CID 172679832
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium
CID 159102390
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium
CID 87903062
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide
CID 157133180
CID 162622155
CID 162622155
2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate
CID 59628556
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
CID 123733478
sodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 139995602
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane
CID 171922847
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

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 59514422) is sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.[Na+].
What is the InChIKey of sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is JXOZYYYEKZPLDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12F4O3S.Na/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);/q;+1/p-1.
What are the key properties of sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 298.23 g/mol, XLogP of -0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 59514422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).