dibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate

C15H13F3O4S2 — CID 175896188

IUPACdibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate
SMILESC[S+](C)c1ccc2oc3ccccc3c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H13OS.CHF3O3S/c1-16(2)10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14;2-1(3,4)8(5,6)7/h3-9H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHPFANRDLZFSBJA-UHFFFAOYSA-M
MW378.39 g/mol
LogP3.87
Rot. Bonds1

About dibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate

dibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate (PubChem CID 175896188) has the molecular formula C15H13F3O4S2 and a molecular weight of 378.39 g/mol. Its IUPAC name is dibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate
PubChem CID175896188
Molecular FormulaC15H13F3O4S2
Molecular Weight378.39 g/mol
Exact Mass378.02
IUPAC Namedibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate
SMILESC[S+](C)c1ccc2oc3ccccc3c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H13OS.CHF3O3S/c1-16(2)10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14;2-1(3,4)8(5,6)7/h3-9H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHPFANRDLZFSBJA-UHFFFAOYSA-M
XLogP3.87
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.87
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': '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 dibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of dibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate (CID 175896188) is dibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for dibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for dibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate is C[S+](C)c1ccc2oc3ccccc3c2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is HPFANRDLZFSBJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13OS.CHF3O3S/c1-16(2)10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14;2-1(3,4)8(5,6)7/h3-9H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate?
dibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 378.39 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 175896188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).