bis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate

C24H24F3O4S+ — CID 158339512

IUPACbis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate
SMILESCCOc1ccc([SH+]c2ccc(OCC)cc2)cc1.O=C(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H18O2S.C8H5F3O2/c1-3-17-13-5-9-15(10-6-13)19-16-11-7-14(8-12-16)18-4-2;9-8(10,11)7(12)13-6-4-2-1-3-5-6/h5-12H,3-4H2,1-2H3;1-5H/p+1
InChIKeyGQZHGCUJFHFHGV-UHFFFAOYSA-O
MW465.51 g/mol
LogP5.87
Rot. Bonds7

About bis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate

bis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate (PubChem CID 158339512) has the molecular formula C24H24F3O4S+ and a molecular weight of 465.51 g/mol. Its IUPAC name is bis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate
PubChem CID158339512
Molecular FormulaC24H24F3O4S+
Molecular Weight465.51 g/mol
Exact Mass465.13
IUPAC Namebis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate
SMILESCCOc1ccc([SH+]c2ccc(OCC)cc2)cc1.O=C(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H18O2S.C8H5F3O2/c1-3-17-13-5-9-15(10-6-13)19-16-11-7-14(8-12-16)18-4-2;9-8(10,11)7(12)13-6-4-2-1-3-5-6/h5-12H,3-4H2,1-2H3;1-5H/p+1
InChIKeyGQZHGCUJFHFHGV-UHFFFAOYSA-O
XLogP5.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.87
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate?
The IUPAC name of bis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate (CID 158339512) is bis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate.
What is the SMILES notation for bis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate?
The canonical SMILES for bis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate is CCOc1ccc([SH+]c2ccc(OCC)cc2)cc1.O=C(Oc1ccccc1)C(F)(F)F.
What is the InChIKey of bis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate?
The InChIKey is GQZHGCUJFHFHGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18O2S.C8H5F3O2/c1-3-17-13-5-9-15(10-6-13)19-16-11-7-14(8-12-16)18-4-2;9-8(10,11)7(12)13-6-4-2-1-3-5-6/h5-12H,3-4H2,1-2H3;1-5H/p+1.
What are the key properties of bis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate?
bis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate has a molecular weight of 465.51 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 158339512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).