ethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate

C20H18O8S — CID 2031323

IUPACethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2c(C)oc3cc(OS(C)(=O)=O)ccc3c2=O)cc1
InChIInChI=1S/C20H18O8S/c1-4-25-20(22)13-5-7-14(8-6-13)27-19-12(2)26-17-11-15(28-29(3,23)24)9-10-16(17)18(19)21/h5-11H,4H2,1-3H3
InChIKeyCSQPQYMEFQHEIF-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.41
Rot. Bonds6

About ethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate

ethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate (PubChem CID 2031323) has the molecular formula C20H18O8S and a molecular weight of 418.42 g/mol. Its IUPAC name is ethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate
PubChem CID2031323
Molecular FormulaC20H18O8S
Molecular Weight418.42 g/mol
Exact Mass418.07
IUPAC Nameethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2c(C)oc3cc(OS(C)(=O)=O)ccc3c2=O)cc1
InChIInChI=1S/C20H18O8S/c1-4-25-20(22)13-5-7-14(8-6-13)27-19-12(2)26-17-11-15(28-29(3,23)24)9-10-16(17)18(19)21/h5-11H,4H2,1-3H3
InChIKeyCSQPQYMEFQHEIF-UHFFFAOYSA-N
XLogP3.41
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate?
The IUPAC name of ethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate (CID 2031323) is ethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate.
What is the SMILES notation for ethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate?
The canonical SMILES for ethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate is CCOC(=O)c1ccc(Oc2c(C)oc3cc(OS(C)(=O)=O)ccc3c2=O)cc1.
What is the InChIKey of ethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate?
The InChIKey is CSQPQYMEFQHEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O8S/c1-4-25-20(22)13-5-7-14(8-6-13)27-19-12(2)26-17-11-15(28-29(3,23)24)9-10-16(17)18(19)21/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate?
ethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate has a molecular weight of 418.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate is sourced from PubChem (CID 2031323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).