1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium

C22H20F4O4S2 — CID 86639888

IUPAC1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C4H6F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6,1-2-9)4(7,8)13(10,11)12/h1-15H;9H,1-2H2,(H,10,11,12)/q+1;/p-1
InChIKeyUMDPUUNESJHTQL-UHFFFAOYSA-M
MW488.52 g/mol
LogP4.92
Rot. Bonds7

About 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium

1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium (PubChem CID 86639888) has the molecular formula C22H20F4O4S2 and a molecular weight of 488.52 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium
PubChem CID86639888
Molecular FormulaC22H20F4O4S2
Molecular Weight488.52 g/mol
Exact Mass488.07
IUPAC Name1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C4H6F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6,1-2-9)4(7,8)13(10,11)12/h1-15H;9H,1-2H2,(H,10,11,12)/q+1;/p-1
InChIKeyUMDPUUNESJHTQL-UHFFFAOYSA-M
XLogP4.92
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium (CID 86639888) is 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium is O=S(=O)([O-])C(F)(F)C(F)(F)CCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium?
The InChIKey is UMDPUUNESJHTQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C4H6F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6,1-2-9)4(7,8)13(10,11)12/h1-15H;9H,1-2H2,(H,10,11,12)/q+1;/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium?
1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium has a molecular weight of 488.52 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86639888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).