ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate

C10H16O7S — CID 64636908

IUPACethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CS(=O)(=O)CCC(=O)OC
InChIInChI=1S/C10H16O7S/c1-3-17-10(13)6-8(11)7-18(14,15)5-4-9(12)16-2/h3-7H2,1-2H3
InChIKeySGKUZOISYZDNEF-UHFFFAOYSA-N
MW280.30 g/mol
LogP-0.51
Rot. Bonds8

About ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate

ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate (PubChem CID 64636908) has the molecular formula C10H16O7S and a molecular weight of 280.30 g/mol. Its IUPAC name is ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate
PubChem CID64636908
Molecular FormulaC10H16O7S
Molecular Weight280.30 g/mol
Exact Mass280.06
IUPAC Nameethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CS(=O)(=O)CCC(=O)OC
InChIInChI=1S/C10H16O7S/c1-3-17-10(13)6-8(11)7-18(14,15)5-4-9(12)16-2/h3-7H2,1-2H3
InChIKeySGKUZOISYZDNEF-UHFFFAOYSA-N
XLogP-0.51
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-ethylsulfonylpropanoate
CID 19377555
ethyl 5-(2-methoxy-2-oxoethyl)sulfonyl-4-oxopentanoate
CID 103485795
4-O-ethyl 1-O-methyl butanedioate
CID 522068
methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate
CID 64697428
ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate
CID 155388395
methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
ethyl 3-methylsulfonylpropanoate
CID 58565961
ethyl 5-butylsulfonyl-4-oxopentanoate
CID 103485793
ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate
CID 13457217
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 2-propylsulfonylacetate
CID 21245347

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate (CID 64636908) is ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate is CCOC(=O)CC(=O)CS(=O)(=O)CCC(=O)OC.
What is the InChIKey of ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate?
The InChIKey is SGKUZOISYZDNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7S/c1-3-17-10(13)6-8(11)7-18(14,15)5-4-9(12)16-2/h3-7H2,1-2H3.
What are the key properties of ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate?
ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate has a molecular weight of 280.30 g/mol, XLogP of -0.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate is sourced from PubChem (CID 64636908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).