ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate

C14H18O5S — CID 64636954

IUPACethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CS(=O)(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H18O5S/c1-3-19-14(16)8-13(15)10-20(17,18)9-12-6-4-5-11(2)7-12/h4-7H,3,8-10H2,1-2H3
InChIKeyPBQQUJPUWLJPFH-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.43
Rot. Bonds7

About ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate

ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate (PubChem CID 64636954) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate
PubChem CID64636954
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Nameethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CS(=O)(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H18O5S/c1-3-19-14(16)8-13(15)10-20(17,18)9-12-6-4-5-11(2)7-12/h4-7H,3,8-10H2,1-2H3
InChIKeyPBQQUJPUWLJPFH-UHFFFAOYSA-N
XLogP1.43
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.43
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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Related Compounds

ethyl N-[(3-methylphenyl)methylsulfonyl]carbamate
CID 175275781
N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
CID 86923016
1-(2-chlorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanone
CID 64636762
2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid
CID 158070413
ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate
CID 60812498
N-cyclohexyl-N-methyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
CID 78852248
2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
CID 66221981
N-(2-amino-2-ethylbutyl)-1-(3-methylphenyl)methanesulfonamide
CID 119989766
ethyl N-[(3-methylphenyl)methoxy]carbamate
CID 121006140
N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine
CID 64675645
ethyl 2-[4-[(3-methylphenyl)methylamino]phenyl]acetate
CID 175503495
N-[(3-ethoxyphenyl)methyl]-1-(3-methylphenyl)methanesulfonamide
CID 92672631

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate (CID 64636954) is ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate is CCOC(=O)CC(=O)CS(=O)(=O)Cc1cccc(C)c1.
What is the InChIKey of ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate?
The InChIKey is PBQQUJPUWLJPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-3-19-14(16)8-13(15)10-20(17,18)9-12-6-4-5-11(2)7-12/h4-7H,3,8-10H2,1-2H3.
What are the key properties of ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate?
ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate has a molecular weight of 298.36 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate is sourced from PubChem (CID 64636954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).