difluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium

C28H15F15O4S2 — CID 23448540

IUPACdifluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium
SMILESO=C1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(C(F)(F)S(=O)(=O)[O-])C2(C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10HF15O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-3(12)1(26)2(10(24,25)30(27,28)29)4(8(18,19)20,9(21,22)23)5(3,13)7(16,17)6(2,14)15/h1-15H;(H,27,28,29)/q+1;/p-1
InChIKeyOIJGZNLZFXIFES-UHFFFAOYSA-M
MW764.53 g/mol
LogP8.21
Rot. Bonds5

About difluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium

difluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium (PubChem CID 23448540) has the molecular formula C28H15F15O4S2 and a molecular weight of 764.53 g/mol. Its IUPAC name is difluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Namedifluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium
PubChem CID23448540
Molecular FormulaC28H15F15O4S2
Molecular Weight764.53 g/mol
Exact Mass764.02
IUPAC Namedifluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium
SMILESO=C1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(C(F)(F)S(=O)(=O)[O-])C2(C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10HF15O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-3(12)1(26)2(10(24,25)30(27,28)29)4(8(18,19)20,9(21,22)23)5(3,13)7(16,17)6(2,14)15/h1-15H;(H,27,28,29)/q+1;/p-1
InChIKeyOIJGZNLZFXIFES-UHFFFAOYSA-M
XLogP8.21
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.53
LogP ≤ 58.21
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 difluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium?
The IUPAC name of difluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium (CID 23448540) is difluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium.
What is the SMILES notation for difluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium?
The canonical SMILES for difluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium is O=C1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(C(F)(F)S(=O)(=O)[O-])C2(C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of difluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium?
The InChIKey is OIJGZNLZFXIFES-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C10HF15O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-3(12)1(26)2(10(24,25)30(27,28)29)4(8(18,19)20,9(21,22)23)5(3,13)7(16,17)6(2,14)15/h1-15H;(H,27,28,29)/q+1;/p-1.
What are the key properties of difluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium?
difluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium has a molecular weight of 764.53 g/mol, XLogP of 8.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium is sourced from PubChem (CID 23448540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).