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

C24H17F3O6S2 — CID 18925543

IUPAC[4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H17F3O6S2/c1-31-16-7-5-15(6-8-16)23-21(19-12-11-18(32-2)13-20(19)34-23)22(28)14-3-9-17(10-4-14)33-35(29,30)24(25,26)27/h3-13H,1-2H3
InChIKeyYFJYFIQSYHZRAJ-UHFFFAOYSA-N
MW522.52 g/mol
LogP6.04
Rot. Bonds7

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

[4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate (PubChem CID 18925543) has the molecular formula C24H17F3O6S2 and a molecular weight of 522.52 g/mol. Its IUPAC name is [4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate
PubChem CID18925543
Molecular FormulaC24H17F3O6S2
Molecular Weight522.52 g/mol
Exact Mass522.04
IUPAC Name[4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H17F3O6S2/c1-31-16-7-5-15(6-8-16)23-21(19-12-11-18(32-2)13-20(19)34-23)22(28)14-3-9-17(10-4-14)33-35(29,30)24(25,26)27/h3-13H,1-2H3
InChIKeyYFJYFIQSYHZRAJ-UHFFFAOYSA-N
XLogP6.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate (CID 18925543) is [4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate is COc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate?
The InChIKey is YFJYFIQSYHZRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3O6S2/c1-31-16-7-5-15(6-8-16)23-21(19-12-11-18(32-2)13-20(19)34-23)22(28)14-3-9-17(10-4-14)33-35(29,30)24(25,26)27/h3-13H,1-2H3.
What are the key properties of [4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate?
[4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate has a molecular weight of 522.52 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 18925543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).