ethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate

C13H22O6S — CID 106469785

IUPACethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CCCS(=O)(=O)CC)COCCC1=O
InChIInChI=1S/C13H22O6S/c1-3-19-12(15)13(10-18-8-6-11(13)14)7-5-9-20(16,17)4-2/h3-10H2,1-2H3
InChIKeyQRKQKTAAJFGTBE-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.74
Rot. Bonds7

About ethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate

ethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate (PubChem CID 106469785) has the molecular formula C13H22O6S and a molecular weight of 306.38 g/mol. Its IUPAC name is ethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate
PubChem CID106469785
Molecular FormulaC13H22O6S
Molecular Weight306.38 g/mol
Exact Mass306.11
IUPAC Nameethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CCCS(=O)(=O)CC)COCCC1=O
InChIInChI=1S/C13H22O6S/c1-3-19-12(15)13(10-18-8-6-11(13)14)7-5-9-20(16,17)4-2/h3-10H2,1-2H3
InChIKeyQRKQKTAAJFGTBE-UHFFFAOYSA-N
XLogP0.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2-Methylsulfonylethyl)oxane-3-carboxylic acid
CID 63015413
Ethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate
CID 103574751
3-(2-Propan-2-ylsulfonylethyl)oxane-3-carboxylic acid
CID 105793536
3-(2-Propylsulfonylethyl)oxane-3-carboxylic acid
CID 105793636
Ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate
CID 106469686
Ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate
CID 106469801
Ethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate
CID 106469805
Ethyl 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylate
CID 106469835
Ethyl 3-(3-methylsulfanylpropyl)-4-oxooxane-3-carboxylate
CID 106469836
3-(3-Methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid
CID 106469888
3-(2-Methylsulfonylethyl)-4-oxooxane-3-carboxylic acid
CID 106469968
3-(3-Ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid
CID 106470089

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate (CID 106469785) is ethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate is CCOC(=O)C1(CCCS(=O)(=O)CC)COCCC1=O.
What is the InChIKey of ethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate?
The InChIKey is QRKQKTAAJFGTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6S/c1-3-19-12(15)13(10-18-8-6-11(13)14)7-5-9-20(16,17)4-2/h3-10H2,1-2H3.
What are the key properties of ethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate?
ethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate has a molecular weight of 306.38 g/mol, XLogP of 0.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).