1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium

C21H17F6O3S2+ — CID 22373929

IUPAC1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3H2F6O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(5)2(6,7)3(8,9)13(10,11)12/h1-15H;1H,(H,10,11,12)/q+1;
InChIKeyUVBHITFDOQNDRU-UHFFFAOYSA-N
MW495.49 g/mol
LogP6.15
Rot. Bonds6

About 1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium

1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium (PubChem CID 22373929) has the molecular formula C21H17F6O3S2+ and a molecular weight of 495.49 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium
PubChem CID22373929
Molecular FormulaC21H17F6O3S2+
Molecular Weight495.49 g/mol
Exact Mass495.05
IUPAC Name1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3H2F6O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(5)2(6,7)3(8,9)13(10,11)12/h1-15H;1H,(H,10,11,12)/q+1;
InChIKeyUVBHITFDOQNDRU-UHFFFAOYSA-N
XLogP6.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 56.15
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium?
The IUPAC name of 1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium (CID 22373929) is 1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium?
The canonical SMILES for 1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium is O=S(=O)(O)C(F)(F)C(F)(F)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium?
The InChIKey is UVBHITFDOQNDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C3H2F6O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(5)2(6,7)3(8,9)13(10,11)12/h1-15H;1H,(H,10,11,12)/q+1;.
What are the key properties of 1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium?
1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium has a molecular weight of 495.49 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;triphenylsulfanium is sourced from PubChem (CID 22373929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).