1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium

C27H24F4O4S2 — CID 87402729

IUPAC1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium
SMILESO=C1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H10F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-8(11,9(12,13)18(15,16)17)6-2-5-1-4(6)3-7(5)14/h1-15H;4-6H,1-3H2,(H,15,16,17)/q+1;/p-1
InChIKeyXYLABXNOHWQFQR-UHFFFAOYSA-M
MW552.61 g/mol
LogP6.16
Rot. Bonds6

About 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium

1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium (PubChem CID 87402729) has the molecular formula C27H24F4O4S2 and a molecular weight of 552.61 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium
PubChem CID87402729
Molecular FormulaC27H24F4O4S2
Molecular Weight552.61 g/mol
Exact Mass552.11
IUPAC Name1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium
SMILESO=C1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H10F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-8(11,9(12,13)18(15,16)17)6-2-5-1-4(6)3-7(5)14/h1-15H;4-6H,1-3H2,(H,15,16,17)/q+1;/p-1
InChIKeyXYLABXNOHWQFQR-UHFFFAOYSA-M
XLogP6.16
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 56.16
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 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium (CID 87402729) is 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium is O=C1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium?
The InChIKey is XYLABXNOHWQFQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C9H10F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-8(11,9(12,13)18(15,16)17)6-2-5-1-4(6)3-7(5)14/h1-15H;4-6H,1-3H2,(H,15,16,17)/q+1;/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium?
1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium has a molecular weight of 552.61 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87402729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).