ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate

C15H16O6S — CID 11623988

IUPACethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Cc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C15H16O6S/c1-3-20-15(17)9-22(18,19)8-11-7-14(16)21-13-6-10(2)4-5-12(11)13/h4-7H,3,8-9H2,1-2H3
InChIKeyLOHHCTTXADIENT-UHFFFAOYSA-N
MW324.35 g/mol
LogP1.58
Rot. Bonds5

About ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate

ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate (PubChem CID 11623988) has the molecular formula C15H16O6S and a molecular weight of 324.35 g/mol. Its IUPAC name is ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate
PubChem CID11623988
Molecular FormulaC15H16O6S
Molecular Weight324.35 g/mol
Exact Mass324.07
IUPAC Nameethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Cc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C15H16O6S/c1-3-20-15(17)9-22(18,19)8-11-7-14(16)21-13-6-10(2)4-5-12(11)13/h4-7H,3,8-9H2,1-2H3
InChIKeyLOHHCTTXADIENT-UHFFFAOYSA-N
XLogP1.58
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate
CID 11609010
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 7844520
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
CID 43091417
(7-methyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 2630298
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 7524489
2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid
CID 79788878
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate?
The IUPAC name of ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate (CID 11623988) is ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate.
What is the SMILES notation for ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate?
The canonical SMILES for ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate is CCOC(=O)CS(=O)(=O)Cc1cc(=O)oc2cc(C)ccc12.
What is the InChIKey of ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate?
The InChIKey is LOHHCTTXADIENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6S/c1-3-20-15(17)9-22(18,19)8-11-7-14(16)21-13-6-10(2)4-5-12(11)13/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate?
ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate has a molecular weight of 324.35 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate is sourced from PubChem (CID 11623988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).