[6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate

C18H13F3O7S — CID 20817813

IUPAC[6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate
SMILESCOc1ccc(COc2ccc3oc(=O)cc(OS(=O)(=O)C(F)(F)F)c3c2)cc1
InChIInChI=1S/C18H13F3O7S/c1-25-12-4-2-11(3-5-12)10-26-13-6-7-15-14(8-13)16(9-17(22)27-15)28-29(23,24)18(19,20)21/h2-9H,10H2,1H3
InChIKeyJXUBVBJFWXTREC-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.61
Rot. Bonds6

About [6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate

[6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate (PubChem CID 20817813) has the molecular formula C18H13F3O7S and a molecular weight of 430.36 g/mol. Its IUPAC name is [6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate
PubChem CID20817813
Molecular FormulaC18H13F3O7S
Molecular Weight430.36 g/mol
Exact Mass430.03
IUPAC Name[6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate
SMILESCOc1ccc(COc2ccc3oc(=O)cc(OS(=O)(=O)C(F)(F)F)c3c2)cc1
InChIInChI=1S/C18H13F3O7S/c1-25-12-4-2-11(3-5-12)10-26-13-6-7-15-14(8-13)16(9-17(22)27-15)28-29(23,24)18(19,20)21/h2-9H,10H2,1H3
InChIKeyJXUBVBJFWXTREC-UHFFFAOYSA-N
XLogP3.61
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate (CID 20817813) is [6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate is COc1ccc(COc2ccc3oc(=O)cc(OS(=O)(=O)C(F)(F)F)c3c2)cc1.
What is the InChIKey of [6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate?
The InChIKey is JXUBVBJFWXTREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O7S/c1-25-12-4-2-11(3-5-12)10-26-13-6-7-15-14(8-13)16(9-17(22)27-15)28-29(23,24)18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of [6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate?
[6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate has a molecular weight of 430.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 20817813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).