5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate

C13H7F3O3S2 — CID 3480090

IUPAC5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1)c1ccccc1[s+]2C(F)(F)F
InChIInChI=1S/C13H7F3O3S2/c14-13(15,16)20-11-4-2-1-3-9(11)10-7-8(21(17,18)19)5-6-12(10)20/h1-7H
InChIKeyWPRMNWASXURRMP-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.12
Rot. Bonds1

About 5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate

5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate (PubChem CID 3480090) has the molecular formula C13H7F3O3S2 and a molecular weight of 332.32 g/mol. Its IUPAC name is 5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate.

Molecular Properties

Compound Name5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate
PubChem CID3480090
Molecular FormulaC13H7F3O3S2
Molecular Weight332.32 g/mol
Exact Mass331.98
IUPAC Name5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1)c1ccccc1[s+]2C(F)(F)F
InChIInChI=1S/C13H7F3O3S2/c14-13(15,16)20-11-4-2-1-3-9(11)10-7-8(21(17,18)19)5-6-12(10)20/h1-7H
InChIKeyWPRMNWASXURRMP-UHFFFAOYSA-N
XLogP4.12
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
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 5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate?
The IUPAC name of 5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate (CID 3480090) is 5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate.
What is the SMILES notation for 5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate?
The canonical SMILES for 5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate is O=S(=O)([O-])c1ccc2c(c1)c1ccccc1[s+]2C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate?
The InChIKey is WPRMNWASXURRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3O3S2/c14-13(15,16)20-11-4-2-1-3-9(11)10-7-8(21(17,18)19)5-6-12(10)20/h1-7H.
What are the key properties of 5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate?
5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate has a molecular weight of 332.32 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)dibenzothiophen-5-ium-2-sulfonate is sourced from PubChem (CID 3480090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).