[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate

C17H14O8S — CID 118753192

IUPAC[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate
SMILESCOc1ccc(-c2cc(=O)c3c(OS(=O)(=O)O)cc(OC)cc3o2)cc1
InChIInChI=1S/C17H14O8S/c1-22-11-5-3-10(4-6-11)14-9-13(18)17-15(24-14)7-12(23-2)8-16(17)25-26(19,20)21/h3-9H,1-2H3,(H,19,20,21)
InChIKeyXDAYLGJQBQRSER-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.66
Rot. Bonds5

About [7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate

[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate (PubChem CID 118753192) has the molecular formula C17H14O8S and a molecular weight of 378.36 g/mol. Its IUPAC name is [7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate
PubChem CID118753192
Molecular FormulaC17H14O8S
Molecular Weight378.36 g/mol
Exact Mass378.04
IUPAC Name[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate
SMILESCOc1ccc(-c2cc(=O)c3c(OS(=O)(=O)O)cc(OC)cc3o2)cc1
InChIInChI=1S/C17H14O8S/c1-22-11-5-3-10(4-6-11)14-9-13(18)17-15(24-14)7-12(23-2)8-16(17)25-26(19,20)21/h3-9H,1-2H3,(H,19,20,21)
InChIKeyXDAYLGJQBQRSER-UHFFFAOYSA-N
XLogP2.66
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate?
The IUPAC name of [7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate (CID 118753192) is [7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate.
What is the SMILES notation for [7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate?
The canonical SMILES for [7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate is COc1ccc(-c2cc(=O)c3c(OS(=O)(=O)O)cc(OC)cc3o2)cc1.
What is the InChIKey of [7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate?
The InChIKey is XDAYLGJQBQRSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O8S/c1-22-11-5-3-10(4-6-11)14-9-13(18)17-15(24-14)7-12(23-2)8-16(17)25-26(19,20)21/h3-9H,1-2H3,(H,19,20,21).
What are the key properties of [7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate?
[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate has a molecular weight of 378.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate is sourced from PubChem (CID 118753192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).