2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium

C23H19F5O5S2 — CID 23149405

IUPAC2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
SMILESCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C5H5F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(11)15-3(4(6,7)8)5(9,10)16(12,13)14/h1-15H;3H,1H3,(H,12,13,14)/q+1;/p-1
InChIKeyHMVRQSFVIFIOKG-UHFFFAOYSA-M
MW534.52 g/mol
LogP5.40
Rot. Bonds6

About 2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium

2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium (PubChem CID 23149405) has the molecular formula C23H19F5O5S2 and a molecular weight of 534.52 g/mol. Its IUPAC name is 2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
PubChem CID23149405
Molecular FormulaC23H19F5O5S2
Molecular Weight534.52 g/mol
Exact Mass534.06
IUPAC Name2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
SMILESCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C5H5F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(11)15-3(4(6,7)8)5(9,10)16(12,13)14/h1-15H;3H,1H3,(H,12,13,14)/q+1;/p-1
InChIKeyHMVRQSFVIFIOKG-UHFFFAOYSA-M
XLogP5.40
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 55.40
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 2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium (CID 23149405) is 2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium is CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
The InChIKey is HMVRQSFVIFIOKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C5H5F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(11)15-3(4(6,7)8)5(9,10)16(12,13)14/h1-15H;3H,1H3,(H,12,13,14)/q+1;/p-1.
What are the key properties of 2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium has a molecular weight of 534.52 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 23149405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).