methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate

C15H20O5S — CID 94779920

IUPACmethyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate
SMILESCCC(CC)C(=O)c1ccc(S(=O)(=O)CC(=O)OC)cc1
InChIInChI=1S/C15H20O5S/c1-4-11(5-2)15(17)12-6-8-13(9-7-12)21(18,19)10-14(16)20-3/h6-9,11H,4-5,10H2,1-3H3
InChIKeyBSPIIQSJSUHIRS-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.25
Rot. Bonds7

About methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate

methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate (PubChem CID 94779920) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate
PubChem CID94779920
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Namemethyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate
SMILESCCC(CC)C(=O)c1ccc(S(=O)(=O)CC(=O)OC)cc1
InChIInChI=1S/C15H20O5S/c1-4-11(5-2)15(17)12-6-8-13(9-7-12)21(18,19)10-14(16)20-3/h6-9,11H,4-5,10H2,1-3H3
InChIKeyBSPIIQSJSUHIRS-UHFFFAOYSA-N
XLogP2.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate
CID 82165154
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate
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N-[4-(2-ethylbutanoyl)phenyl]ethanesulfonamide
CID 43161166
ethyl 2-(4-propanoylphenyl)sulfonylacetate
CID 82164552
2-ethyl-1-(4-iodophenyl)butan-1-one
CID 43160317
methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate
CID 82550644
ethyl 2-(4-butanoylphenyl)sulfonylacetate
CID 82164709
4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid
CID 60709127
N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide
CID 154953384
2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 82165003
methyl 4-(4-propanoylphenyl)sulfonylbutanoate
CID 82164580
ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate
CID 94779855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate?
The IUPAC name of methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate (CID 94779920) is methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate is CCC(CC)C(=O)c1ccc(S(=O)(=O)CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate?
The InChIKey is BSPIIQSJSUHIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-4-11(5-2)15(17)12-6-8-13(9-7-12)21(18,19)10-14(16)20-3/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate?
methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate has a molecular weight of 312.39 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate is sourced from PubChem (CID 94779920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).