trifluoromethanesulfonic acid;triphenylene

C19H13F3O3S — CID 87266894

IUPACtrifluoromethanesulfonic acid;triphenylene
SMILESO=S(=O)(O)C(F)(F)F.c1ccc2c(c1)c1ccccc1c1ccccc21
InChIInChI=1S/C18H12.CHF3O3S/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)
InChIKeyOLRJMFKMKGWLEN-UHFFFAOYSA-N
MW378.37 g/mol
LogP5.54
Rot. Bonds

About trifluoromethanesulfonic acid;triphenylene

trifluoromethanesulfonic acid;triphenylene (PubChem CID 87266894) has the molecular formula C19H13F3O3S and a molecular weight of 378.37 g/mol. Its IUPAC name is trifluoromethanesulfonic acid;triphenylene.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid;triphenylene
PubChem CID87266894
Molecular FormulaC19H13F3O3S
Molecular Weight378.37 g/mol
Exact Mass378.05
IUPAC Nametrifluoromethanesulfonic acid;triphenylene
SMILESO=S(=O)(O)C(F)(F)F.c1ccc2c(c1)c1ccccc1c1ccccc21
InChIInChI=1S/C18H12.CHF3O3S/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)
InChIKeyOLRJMFKMKGWLEN-UHFFFAOYSA-N
XLogP5.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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 trifluoromethanesulfonic acid;triphenylene?
The IUPAC name of trifluoromethanesulfonic acid;triphenylene (CID 87266894) is trifluoromethanesulfonic acid;triphenylene.
What is the SMILES notation for trifluoromethanesulfonic acid;triphenylene?
The canonical SMILES for trifluoromethanesulfonic acid;triphenylene is O=S(=O)(O)C(F)(F)F.c1ccc2c(c1)c1ccccc1c1ccccc21.
What is the InChIKey of trifluoromethanesulfonic acid;triphenylene?
The InChIKey is OLRJMFKMKGWLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.CHF3O3S/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7).
What are the key properties of trifluoromethanesulfonic acid;triphenylene?
trifluoromethanesulfonic acid;triphenylene has a molecular weight of 378.37 g/mol, XLogP of 5.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid;triphenylene is sourced from PubChem (CID 87266894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).