1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium

C26H25F3O5S2 — CID 46737778

IUPAC1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H11F3O5S/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)7(12)16-4-3-6(9)8(10,11)17(13,14)15/h1-15H;6H,1,3-4H2,2H3,(H,13,14,15)/q+1;/p-1
InChIKeyCUSRRKBQUSUFTJ-UHFFFAOYSA-M
MW538.61 g/mol
LogP5.75
Rot. Bonds9

About 1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium

1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium (PubChem CID 46737778) has the molecular formula C26H25F3O5S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium
PubChem CID46737778
Molecular FormulaC26H25F3O5S2
Molecular Weight538.61 g/mol
Exact Mass538.11
IUPAC Name1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H11F3O5S/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)7(12)16-4-3-6(9)8(10,11)17(13,14)15/h1-15H;6H,1,3-4H2,2H3,(H,13,14,15)/q+1;/p-1
InChIKeyCUSRRKBQUSUFTJ-UHFFFAOYSA-M
XLogP5.75
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium (CID 46737778) is 1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium is C=C(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium?
The InChIKey is CUSRRKBQUSUFTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C8H11F3O5S/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)7(12)16-4-3-6(9)8(10,11)17(13,14)15/h1-15H;6H,1,3-4H2,2H3,(H,13,14,15)/q+1;/p-1.
What are the key properties of 1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium?
1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium has a molecular weight of 538.61 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 46737778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).