2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium

C26H23F7O2S — CID 22345035

IUPAC2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium
SMILESCCCC(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H9F7O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4(9)6(10,11)8(14,15)7(12,13)5(16)17/h1-15H;4H,2-3H2,1H3,(H,16,17)/q+1;/p-1
InChIKeyQDSGDPIVJDQYJS-UHFFFAOYSA-M
MW532.52 g/mol
LogP6.56
Rot. Bonds9

About 2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium

2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium (PubChem CID 22345035) has the molecular formula C26H23F7O2S and a molecular weight of 532.52 g/mol. Its IUPAC name is 2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium.

Molecular Properties

Compound Name2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium
PubChem CID22345035
Molecular FormulaC26H23F7O2S
Molecular Weight532.52 g/mol
Exact Mass532.13
IUPAC Name2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium
SMILESCCCC(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H9F7O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4(9)6(10,11)8(14,15)7(12,13)5(16)17/h1-15H;4H,2-3H2,1H3,(H,16,17)/q+1;/p-1
InChIKeyQDSGDPIVJDQYJS-UHFFFAOYSA-M
XLogP6.56
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium?
The IUPAC name of 2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium (CID 22345035) is 2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium.
What is the SMILES notation for 2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium?
The canonical SMILES for 2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium is CCCC(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium?
The InChIKey is QDSGDPIVJDQYJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C8H9F7O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4(9)6(10,11)8(14,15)7(12,13)5(16)17/h1-15H;4H,2-3H2,1H3,(H,16,17)/q+1;/p-1.
What are the key properties of 2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium?
2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium has a molecular weight of 532.52 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5-heptafluorooctanoate;triphenylsulfanium is sourced from PubChem (CID 22345035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).