(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate

C20H18O7S — CID 6218994

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate
SMILESCCc1cc2c(COC(=O)c3cccc(S(C)(=O)=O)c3)cc(=O)oc2cc1O
InChIInChI=1S/C20H18O7S/c1-3-12-8-16-14(9-19(22)27-18(16)10-17(12)21)11-26-20(23)13-5-4-6-15(7-13)28(2,24)25/h4-10,21H,3,11H2,1-2H3
InChIKeyYCDVTWSPMSLXRD-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.82
Rot. Bonds5

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate (PubChem CID 6218994) has the molecular formula C20H18O7S and a molecular weight of 402.42 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate
PubChem CID6218994
Molecular FormulaC20H18O7S
Molecular Weight402.42 g/mol
Exact Mass402.08
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate
SMILESCCc1cc2c(COC(=O)c3cccc(S(C)(=O)=O)c3)cc(=O)oc2cc1O
InChIInChI=1S/C20H18O7S/c1-3-12-8-16-14(9-19(22)27-18(16)10-17(12)21)11-26-20(23)13-5-4-6-15(7-13)28(2,24)25/h4-10,21H,3,11H2,1-2H3
InChIKeyYCDVTWSPMSLXRD-UHFFFAOYSA-N
XLogP2.82
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate (CID 6218994) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate is CCc1cc2c(COC(=O)c3cccc(S(C)(=O)=O)c3)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate?
The InChIKey is YCDVTWSPMSLXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7S/c1-3-12-8-16-14(9-19(22)27-18(16)10-17(12)21)11-26-20(23)13-5-4-6-15(7-13)28(2,24)25/h4-10,21H,3,11H2,1-2H3.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate has a molecular weight of 402.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-methylsulfonylbenzoate is sourced from PubChem (CID 6218994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).