2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate

C22H19F3O4S — CID 2737141

IUPAC2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)c3c([o+]2)CCCC3)cc1
InChIInChI=1S/C21H19O.CHF3O3S/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)22-20-14-8-7-13-18(19)20;2-1(3,4)8(5,6)7/h1-6,9-12,15H,7-8,13-14H2;(H,5,6,7)/q+1;/p-1
InChIKeyLTJCXSMAZCZPIK-UHFFFAOYSA-M
MW436.45 g/mol
LogP5.82
Rot. Bonds2

About 2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate

2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate (PubChem CID 2737141) has the molecular formula C22H19F3O4S and a molecular weight of 436.45 g/mol. Its IUPAC name is 2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate
PubChem CID2737141
Molecular FormulaC22H19F3O4S
Molecular Weight436.45 g/mol
Exact Mass436.10
IUPAC Name2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)c3c([o+]2)CCCC3)cc1
InChIInChI=1S/C21H19O.CHF3O3S/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)22-20-14-8-7-13-18(19)20;2-1(3,4)8(5,6)7/h1-6,9-12,15H,7-8,13-14H2;(H,5,6,7)/q+1;/p-1
InChIKeyLTJCXSMAZCZPIK-UHFFFAOYSA-M
XLogP5.82
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.45
LogP ≤ 55.82
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 2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate (CID 2737141) is 2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)c3c([o+]2)CCCC3)cc1.
What is the InChIKey of 2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate?
The InChIKey is LTJCXSMAZCZPIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19O.CHF3O3S/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)22-20-14-8-7-13-18(19)20;2-1(3,4)8(5,6)7/h1-6,9-12,15H,7-8,13-14H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate?
2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate has a molecular weight of 436.45 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-5,6,7,8-tetrahydrochromen-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 2737141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).