(7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate

C21H20O6S — CID 4784376

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1
InChIInChI=1S/C21H20O6S/c1-14-3-6-17(7-4-14)28(24,25)10-9-20(22)26-13-16-12-21(23)27-19-11-15(2)5-8-18(16)19/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyDCVIEJLRZXLEHJ-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.32
Rot. Bonds6

About (7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate

(7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 4784376) has the molecular formula C21H20O6S and a molecular weight of 400.45 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID4784376
Molecular FormulaC21H20O6S
Molecular Weight400.45 g/mol
Exact Mass400.10
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1
InChIInChI=1S/C21H20O6S/c1-14-3-6-17(7-4-14)28(24,25)10-9-20(22)26-13-16-12-21(23)27-19-11-15(2)5-8-18(16)19/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyDCVIEJLRZXLEHJ-UHFFFAOYSA-N
XLogP3.32
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 4784376) is (7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is DCVIEJLRZXLEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6S/c1-14-3-6-17(7-4-14)28(24,25)10-9-20(22)26-13-16-12-21(23)27-19-11-15(2)5-8-18(16)19/h3-8,11-12H,9-10,13H2,1-2H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 400.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 4784376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).