methyl 4-(benzenesulfonyl)-3-oxobutanoate

C11H12O5S — CID 13332019

IUPACmethyl 4-(benzenesulfonyl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O5S/c1-16-11(13)7-9(12)8-17(14,15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyKXVJMMKUBFYYDR-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.59
Rot. Bonds5

About methyl 4-(benzenesulfonyl)-3-oxobutanoate

methyl 4-(benzenesulfonyl)-3-oxobutanoate (PubChem CID 13332019) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is methyl 4-(benzenesulfonyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(benzenesulfonyl)-3-oxobutanoate
PubChem CID13332019
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Namemethyl 4-(benzenesulfonyl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O5S/c1-16-11(13)7-9(12)8-17(14,15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyKXVJMMKUBFYYDR-UHFFFAOYSA-N
XLogP0.59
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzenesulfonyl)-3-oxobutanoate?
The IUPAC name of methyl 4-(benzenesulfonyl)-3-oxobutanoate (CID 13332019) is methyl 4-(benzenesulfonyl)-3-oxobutanoate.
What is the SMILES notation for methyl 4-(benzenesulfonyl)-3-oxobutanoate?
The canonical SMILES for methyl 4-(benzenesulfonyl)-3-oxobutanoate is COC(=O)CC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4-(benzenesulfonyl)-3-oxobutanoate?
The InChIKey is KXVJMMKUBFYYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c1-16-11(13)7-9(12)8-17(14,15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of methyl 4-(benzenesulfonyl)-3-oxobutanoate?
methyl 4-(benzenesulfonyl)-3-oxobutanoate has a molecular weight of 256.28 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzenesulfonyl)-3-oxobutanoate is sourced from PubChem (CID 13332019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).