2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium

C28H28F4O3S3 — CID 21097653

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium
SMILESCSc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C19H17S2.C9H12F4O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h2-15H,1H3;5-7H,1-4H2,(H,14,15,16)/q+1;/p-1
InChIKeyRIEQLRVASYLDBW-UHFFFAOYSA-M
MW584.72 g/mol
LogP7.70
Rot. Bonds7

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium (PubChem CID 21097653) has the molecular formula C28H28F4O3S3 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium
PubChem CID21097653
Molecular FormulaC28H28F4O3S3
Molecular Weight584.72 g/mol
Exact Mass584.11
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium
SMILESCSc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C19H17S2.C9H12F4O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h2-15H,1H3;5-7H,1-4H2,(H,14,15,16)/q+1;/p-1
InChIKeyRIEQLRVASYLDBW-UHFFFAOYSA-M
XLogP7.70
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium (CID 21097653) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium is CSc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium?
The InChIKey is RIEQLRVASYLDBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S2.C9H12F4O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h2-15H,1H3;5-7H,1-4H2,(H,14,15,16)/q+1;/p-1.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium?
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium has a molecular weight of 584.72 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-methylsulfanylphenyl)-diphenylsulfanium is sourced from PubChem (CID 21097653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).