(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate

C21H20O5S — CID 7562274

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C21H20O5S/c1-4-27(24)19-8-6-5-7-16(19)21(23)25-12-15-11-20(22)26-18-10-14(3)13(2)9-17(15)18/h5-11H,4,12H2,1-3H3
InChIKeyFBHFFCXNFQOHGM-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.89
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate (PubChem CID 7562274) has the molecular formula C21H20O5S and a molecular weight of 384.45 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate
PubChem CID7562274
Molecular FormulaC21H20O5S
Molecular Weight384.45 g/mol
Exact Mass384.10
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C21H20O5S/c1-4-27(24)19-8-6-5-7-16(19)21(23)25-12-15-11-20(22)26-18-10-14(3)13(2)9-17(15)18/h5-11H,4,12H2,1-3H3
InChIKeyFBHFFCXNFQOHGM-UHFFFAOYSA-N
XLogP3.89
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate (CID 7562274) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate is CCS(=O)c1ccccc1C(=O)OCc1cc(=O)oc2cc(C)c(C)cc12.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate?
The InChIKey is FBHFFCXNFQOHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5S/c1-4-27(24)19-8-6-5-7-16(19)21(23)25-12-15-11-20(22)26-18-10-14(3)13(2)9-17(15)18/h5-11H,4,12H2,1-3H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate has a molecular weight of 384.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate is sourced from PubChem (CID 7562274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).