2-phenylchromenylium;trifluoromethanesulfonate

C16H11F3O4S — CID 11783222

IUPAC2-phenylchromenylium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccc3ccccc3[o+]2)cc1
InChIInChI=1S/C15H11O.CHF3O3S/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2-1(3,4)8(5,6)7/h1-11H;(H,5,6,7)/q+1;/p-1
InChIKeySSCJSGXJQUUKNZ-UHFFFAOYSA-M
MW356.32 g/mol
LogP4.43
Rot. Bonds1

About 2-phenylchromenylium;trifluoromethanesulfonate

2-phenylchromenylium;trifluoromethanesulfonate (PubChem CID 11783222) has the molecular formula C16H11F3O4S and a molecular weight of 356.32 g/mol. Its IUPAC name is 2-phenylchromenylium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-phenylchromenylium;trifluoromethanesulfonate
PubChem CID11783222
Molecular FormulaC16H11F3O4S
Molecular Weight356.32 g/mol
Exact Mass356.03
IUPAC Name2-phenylchromenylium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccc3ccccc3[o+]2)cc1
InChIInChI=1S/C15H11O.CHF3O3S/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2-1(3,4)8(5,6)7/h1-11H;(H,5,6,7)/q+1;/p-1
InChIKeySSCJSGXJQUUKNZ-UHFFFAOYSA-M
XLogP4.43
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 54.43
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylchromenylium;trifluoromethanesulfonate?
The IUPAC name of 2-phenylchromenylium;trifluoromethanesulfonate (CID 11783222) is 2-phenylchromenylium;trifluoromethanesulfonate.
What is the SMILES notation for 2-phenylchromenylium;trifluoromethanesulfonate?
The canonical SMILES for 2-phenylchromenylium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccc3ccccc3[o+]2)cc1.
What is the InChIKey of 2-phenylchromenylium;trifluoromethanesulfonate?
The InChIKey is SSCJSGXJQUUKNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11O.CHF3O3S/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2-1(3,4)8(5,6)7/h1-11H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-phenylchromenylium;trifluoromethanesulfonate?
2-phenylchromenylium;trifluoromethanesulfonate has a molecular weight of 356.32 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylchromenylium;trifluoromethanesulfonate is sourced from PubChem (CID 11783222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).