1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium

C26H24F4O4S2 — CID 86639889

IUPAC1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H10F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)6(13)16-4-3-7(9,10)8(11,12)17(14)15/h1-15H;1,3-4H2,2H3,(H,14,15)/q+1;/p-1
InChIKeyZNOKTUAIKKPLKK-UHFFFAOYSA-M
MW540.60 g/mol
LogP6.39
Rot. Bonds9

About 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium

1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium (PubChem CID 86639889) has the molecular formula C26H24F4O4S2 and a molecular weight of 540.60 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium
PubChem CID86639889
Molecular FormulaC26H24F4O4S2
Molecular Weight540.60 g/mol
Exact Mass540.11
IUPAC Name1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H10F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)6(13)16-4-3-7(9,10)8(11,12)17(14)15/h1-15H;1,3-4H2,2H3,(H,14,15)/q+1;/p-1
InChIKeyZNOKTUAIKKPLKK-UHFFFAOYSA-M
XLogP6.39
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium?
The IUPAC name of 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium (CID 86639889) is 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium is C=C(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium?
The InChIKey is ZNOKTUAIKKPLKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C8H10F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)6(13)16-4-3-7(9,10)8(11,12)17(14)15/h1-15H;1,3-4H2,2H3,(H,14,15)/q+1;/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium?
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium has a molecular weight of 540.60 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinate;triphenylsulfanium is sourced from PubChem (CID 86639889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).