[bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate

C24H19F3O5S2 — CID 87537064

IUPAC[bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C24H19F3O5S2/c1-16-3-9-19(10-4-16)33(20-11-5-17(2)6-12-20,32-34(29,30)24(25,26)27)21-13-7-18-8-14-23(28)31-22(18)15-21/h3-15H,1-2H3
InChIKeyIMRRPCLTYTYDAQ-UHFFFAOYSA-N
MW508.54 g/mol
LogP6.47
Rot. Bonds5

About [bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate

[bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 87537064) has the molecular formula C24H19F3O5S2 and a molecular weight of 508.54 g/mol. Its IUPAC name is [bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID87537064
Molecular FormulaC24H19F3O5S2
Molecular Weight508.54 g/mol
Exact Mass508.06
IUPAC Name[bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C24H19F3O5S2/c1-16-3-9-19(10-4-16)33(20-11-5-17(2)6-12-20,32-34(29,30)24(25,26)27)21-13-7-18-8-14-23(28)31-22(18)15-21/h3-15H,1-2H3
InChIKeyIMRRPCLTYTYDAQ-UHFFFAOYSA-N
XLogP6.47
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 87537064) is [bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate is Cc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc3ccc(=O)oc3c2)cc1.
What is the InChIKey of [bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is IMRRPCLTYTYDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O5S2/c1-16-3-9-19(10-4-16)33(20-11-5-17(2)6-12-20,32-34(29,30)24(25,26)27)21-13-7-18-8-14-23(28)31-22(18)15-21/h3-15H,1-2H3.
What are the key properties of [bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
[bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 508.54 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-methylphenyl)-(2-oxochromen-7-yl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 87537064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).