ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate

C14H18O5S — CID 82164947

IUPACethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C14H18O5S/c1-4-19-13(15)9-20(17,18)12-7-5-11(6-8-12)14(16)10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyNPQMEPACVSWFPV-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.86
Rot. Bonds6

About ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate

ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate (PubChem CID 82164947) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate
PubChem CID82164947
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Nameethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C14H18O5S/c1-4-19-13(15)9-20(17,18)12-7-5-11(6-8-12)14(16)10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyNPQMEPACVSWFPV-UHFFFAOYSA-N
XLogP1.86
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate
CID 94779855
ethyl 2-(4-propanoylphenyl)sulfonylacetate
CID 82164552
ethyl 2-(4-butanoylphenyl)sulfonylacetate
CID 82164709
ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate
CID 142427700
methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate
CID 94779920
ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
CID 64636356
ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate
CID 67485521
3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
CID 139307124
ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate
CID 11219782
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one
CID 176584326
2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one
CID 82164962

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate (CID 82164947) is ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)c1ccc(C(=O)C(C)C)cc1.
What is the InChIKey of ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate?
The InChIKey is NPQMEPACVSWFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-4-19-13(15)9-20(17,18)12-7-5-11(6-8-12)14(16)10(2)3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate?
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate has a molecular weight of 298.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate is sourced from PubChem (CID 82164947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).