dibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate

C14H8F3NO3S2 — CID 154726224

IUPACdibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate
SMILESN#C[s+]1c2ccccc2c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H8NS.CHF3O3S/c14-9-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyVIKNGIDMXVLCHQ-UHFFFAOYSA-M
MW359.35 g/mol
LogP4.12
Rot. Bonds

About dibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate

dibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate (PubChem CID 154726224) has the molecular formula C14H8F3NO3S2 and a molecular weight of 359.35 g/mol. Its IUPAC name is dibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate.

Molecular Properties

Compound Namedibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate
PubChem CID154726224
Molecular FormulaC14H8F3NO3S2
Molecular Weight359.35 g/mol
Exact Mass358.99
IUPAC Namedibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate
SMILESN#C[s+]1c2ccccc2c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H8NS.CHF3O3S/c14-9-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyVIKNGIDMXVLCHQ-UHFFFAOYSA-M
XLogP4.12
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.12
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate?
The IUPAC name of dibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate (CID 154726224) is dibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate.
What is the SMILES notation for dibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate?
The canonical SMILES for dibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate is N#C[s+]1c2ccccc2c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate?
The InChIKey is VIKNGIDMXVLCHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8NS.CHF3O3S/c14-9-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1.
What are the key properties of dibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate?
dibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate has a molecular weight of 359.35 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzothiophen-5-ium-5-carbonitrile;trifluoromethanesulfonate is sourced from PubChem (CID 154726224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).