1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium

C23H23F4O4S2+ — CID 87256507

IUPAC1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium
SMILESO=S(=O)(O)C(F)(F)C(F)(F)CCCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C5H8F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-4(7,2-1-3-10)5(8,9)14(11,12)13/h1-15H;10H,1-3H2,(H,11,12,13)/q+1;
InChIKeyLUIOCCKLOFDVIP-UHFFFAOYSA-N
MW503.56 g/mol
LogP5.66
Rot. Bonds8

About 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium

1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium (PubChem CID 87256507) has the molecular formula C23H23F4O4S2+ and a molecular weight of 503.56 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium
PubChem CID87256507
Molecular FormulaC23H23F4O4S2+
Molecular Weight503.56 g/mol
Exact Mass503.10
IUPAC Name1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium
SMILESO=S(=O)(O)C(F)(F)C(F)(F)CCCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C5H8F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-4(7,2-1-3-10)5(8,9)14(11,12)13/h1-15H;10H,1-3H2,(H,11,12,13)/q+1;
InChIKeyLUIOCCKLOFDVIP-UHFFFAOYSA-N
XLogP5.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

Triphenylsulfonium nonafluorobutanesulfonate
CID 16216936
Trifluoromethanesulfonic acid;triphenylsulfanium
CID 6455229
Triphenylsulfanium tridecafluorohexane-1-sulfonate
CID 87123851
4-Fluoro-4,4-bis(phenylsulfonyl)-2-butanol
CID 16083399
1,1-Bis(benzenesulfonyl)-1-fluoroheptan-3-ol
CID 16081815
Triphenylsulfanium;1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
CID 21881070
1,1,2,2,3,3-Hexafluoropropane-1-sulfonate;triphenylsulfanium
CID 21910290
1,1,2,2,3,3-Hexafluoropropane-1-sulfonic acid;triphenylsulfanium
CID 22373929
1,1,2,3,3,3-Hexafluoropropane-1-sulfonate;triphenylsulfanium
CID 22625513
1,1,2,2,3,3,3-Heptafluoropropane-1-sulfonate;triphenylsulfanium
CID 23088901
Trifluoromethylsulfonyl-(triphenyl-lambda4-sulfanyl)oxidanium
CID 56991735
1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl-(triphenyl-lambda4-sulfanyl)oxidanium
CID 57030767

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium?
The IUPAC name of 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium (CID 87256507) is 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium?
The canonical SMILES for 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium is O=S(=O)(O)C(F)(F)C(F)(F)CCCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium?
The InChIKey is LUIOCCKLOFDVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C5H8F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-4(7,2-1-3-10)5(8,9)14(11,12)13/h1-15H;10H,1-3H2,(H,11,12,13)/q+1;.
What are the key properties of 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium?
1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium has a molecular weight of 503.56 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium is sourced from PubChem (CID 87256507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).