[4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate

C24H17F3O5S2 — CID 23381848

IUPAC[4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc2c(C(=O)c3ccc(OS(=O)(=O)C(F)(F)F)cc3)c(-c3ccc(C)cc3)sc2c1
InChIInChI=1S/C24H17F3O5S2/c1-14-3-5-16(6-4-14)23-21(19-12-11-18(31-2)13-20(19)33-23)22(28)15-7-9-17(10-8-15)32-34(29,30)24(25,26)27/h3-13H,1-2H3
InChIKeyHQGPGSHSPJDRHC-UHFFFAOYSA-N
MW506.52 g/mol
LogP6.34
Rot. Bonds6

About [4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate

[4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate (PubChem CID 23381848) has the molecular formula C24H17F3O5S2 and a molecular weight of 506.52 g/mol. Its IUPAC name is [4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate
PubChem CID23381848
Molecular FormulaC24H17F3O5S2
Molecular Weight506.52 g/mol
Exact Mass506.05
IUPAC Name[4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc2c(C(=O)c3ccc(OS(=O)(=O)C(F)(F)F)cc3)c(-c3ccc(C)cc3)sc2c1
InChIInChI=1S/C24H17F3O5S2/c1-14-3-5-16(6-4-14)23-21(19-12-11-18(31-2)13-20(19)33-23)22(28)15-7-9-17(10-8-15)32-34(29,30)24(25,26)27/h3-13H,1-2H3
InChIKeyHQGPGSHSPJDRHC-UHFFFAOYSA-N
XLogP6.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate (CID 23381848) is [4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate is COc1ccc2c(C(=O)c3ccc(OS(=O)(=O)C(F)(F)F)cc3)c(-c3ccc(C)cc3)sc2c1.
What is the InChIKey of [4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate?
The InChIKey is HQGPGSHSPJDRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3O5S2/c1-14-3-5-16(6-4-14)23-21(19-12-11-18(31-2)13-20(19)33-23)22(28)15-7-9-17(10-8-15)32-34(29,30)24(25,26)27/h3-13H,1-2H3.
What are the key properties of [4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate?
[4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate has a molecular weight of 506.52 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 23381848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).