ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate

C15H13F3O4S2 — CID 44717641

IUPACethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate
SMILESCCO.O=S(=O)([O-])c1ccc2c3ccccc3[s+](C(F)(F)F)c2c1
InChIInChI=1S/C13H7F3O3S2.C2H6O/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;3H,2H2,1H3
InChIKeyFJDUGKUEBYZOPI-UHFFFAOYSA-N
MW378.39 g/mol
LogP4.12
Rot. Bonds1

About ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate

ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate (PubChem CID 44717641) has the molecular formula C15H13F3O4S2 and a molecular weight of 378.39 g/mol. Its IUPAC name is ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate.

Molecular Properties

Compound Nameethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate
PubChem CID44717641
Molecular FormulaC15H13F3O4S2
Molecular Weight378.39 g/mol
Exact Mass378.02
IUPAC Nameethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate
SMILESCCO.O=S(=O)([O-])c1ccc2c3ccccc3[s+](C(F)(F)F)c2c1
InChIInChI=1S/C13H7F3O3S2.C2H6O/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;3H,2H2,1H3
InChIKeyFJDUGKUEBYZOPI-UHFFFAOYSA-N
XLogP4.12
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate?
The IUPAC name of ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate (CID 44717641) is ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate.
What is the SMILES notation for ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate?
The canonical SMILES for ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate is CCO.O=S(=O)([O-])c1ccc2c3ccccc3[s+](C(F)(F)F)c2c1.
What is the InChIKey of ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate?
The InChIKey is FJDUGKUEBYZOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3O3S2.C2H6O/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;3H,2H2,1H3.
What are the key properties of ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate?
ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate has a molecular weight of 378.39 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate is sourced from PubChem (CID 44717641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).