ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid

C15H13F3O4S2 — CID 53442961

IUPACethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid
SMILESCC[O-].O=S(=O)(O)c1ccc2c3ccccc3[s+](C(F)(F)F)c2c1
InChIInChI=1S/C13H7F3O3S2.C2H5O/c14-13(15,16)20-11-4-2-1-3-9(11)10-6-5-8(7-12(10)20)21(17,18)19;1-2-3/h1-7H;2H2,1H3/q;-1/p+1
InChIKeyUVFXKNYFEJOKJB-UHFFFAOYSA-O
MW378.39 g/mol
LogP3.83
Rot. Bonds1

About ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid

ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid (PubChem CID 53442961) has the molecular formula C15H13F3O4S2 and a molecular weight of 378.39 g/mol. Its IUPAC name is ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid.

Molecular Properties

Compound Nameethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid
PubChem CID53442961
Molecular FormulaC15H13F3O4S2
Molecular Weight378.39 g/mol
Exact Mass378.02
IUPAC Nameethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid
SMILESCC[O-].O=S(=O)(O)c1ccc2c3ccccc3[s+](C(F)(F)F)c2c1
InChIInChI=1S/C13H7F3O3S2.C2H5O/c14-13(15,16)20-11-4-2-1-3-9(11)10-6-5-8(7-12(10)20)21(17,18)19;1-2-3/h1-7H;2H2,1H3/q;-1/p+1
InChIKeyUVFXKNYFEJOKJB-UHFFFAOYSA-O
XLogP3.83
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.83
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid?
The IUPAC name of ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid (CID 53442961) is ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid.
What is the SMILES notation for ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid?
The canonical SMILES for ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid is CC[O-].O=S(=O)(O)c1ccc2c3ccccc3[s+](C(F)(F)F)c2c1.
What is the InChIKey of ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid?
The InChIKey is UVFXKNYFEJOKJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H7F3O3S2.C2H5O/c14-13(15,16)20-11-4-2-1-3-9(11)10-6-5-8(7-12(10)20)21(17,18)19;1-2-3/h1-7H;2H2,1H3/q;-1/p+1.
What are the key properties of ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid?
ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid has a molecular weight of 378.39 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid is sourced from PubChem (CID 53442961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).