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

C22H20F4O3S2 — CID 86639891

IUPAC1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triphenylsulfanium
SMILESO=S([O-])C(F)(F)C(F)(F)CCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C4H6F4O3S/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)12(10)11/h1-15H;9H,1-2H2,(H,10,11)/q+1;/p-1
InChIKeyLSBAMADXRSWPPO-UHFFFAOYSA-M
MW472.53 g/mol
LogP5.26
Rot. Bonds7

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

1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triphenylsulfanium (PubChem CID 86639891) has the molecular formula C22H20F4O3S2 and a molecular weight of 472.53 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triphenylsulfanium
PubChem CID86639891
Molecular FormulaC22H20F4O3S2
Molecular Weight472.53 g/mol
Exact Mass472.08
IUPAC Name1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triphenylsulfanium
SMILESO=S([O-])C(F)(F)C(F)(F)CCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C4H6F4O3S/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)12(10)11/h1-15H;9H,1-2H2,(H,10,11)/q+1;/p-1
InChIKeyLSBAMADXRSWPPO-UHFFFAOYSA-M
XLogP5.26
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triphenylsulfanium?
The IUPAC name of 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triphenylsulfanium (CID 86639891) is 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triphenylsulfanium is O=S([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-sulfinate;triphenylsulfanium?
The InChIKey is LSBAMADXRSWPPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C4H6F4O3S/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)12(10)11/h1-15H;9H,1-2H2,(H,10,11)/q+1;/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triphenylsulfanium?
1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triphenylsulfanium has a molecular weight of 472.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triphenylsulfanium is sourced from PubChem (CID 86639891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).