1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium

C25H26F2O5S2 — CID 86638824

IUPAC1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium
SMILESCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-6(10)14-5-7(8,9)15(11,12)13/h1-15H;2-5H2,1H3,(H,11,12,13)/q+1;/p-1
InChIKeyXGVNENXDSWFMHI-UHFFFAOYSA-M
MW508.61 g/mol
LogP5.64
Rot. Bonds9

About 1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium

1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium (PubChem CID 86638824) has the molecular formula C25H26F2O5S2 and a molecular weight of 508.61 g/mol. Its IUPAC name is 1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium
PubChem CID86638824
Molecular FormulaC25H26F2O5S2
Molecular Weight508.61 g/mol
Exact Mass508.12
IUPAC Name1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium
SMILESCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-6(10)14-5-7(8,9)15(11,12)13/h1-15H;2-5H2,1H3,(H,11,12,13)/q+1;/p-1
InChIKeyXGVNENXDSWFMHI-UHFFFAOYSA-M
XLogP5.64
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium (CID 86638824) is 1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium is CCCCC(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium?
The InChIKey is XGVNENXDSWFMHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C7H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-6(10)14-5-7(8,9)15(11,12)13/h1-15H;2-5H2,1H3,(H,11,12,13)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium has a molecular weight of 508.61 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-pentanoyloxyethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 86638824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).