ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate

C15H20O5S — CID 94779855

IUPACethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C15H20O5S/c1-4-20-14(16)9-10-21(18,19)13-7-5-12(6-8-13)15(17)11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyAYGYQJIHZCGGPO-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.25
Rot. Bonds7

About ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate

ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate (PubChem CID 94779855) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate
PubChem CID94779855
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Nameethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C15H20O5S/c1-4-20-14(16)9-10-21(18,19)13-7-5-12(6-8-13)15(17)11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyAYGYQJIHZCGGPO-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

ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate
CID 82164947
ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate
CID 94780639
2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one
CID 176584326
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 42897870
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168654
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
CID 139307124
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168624
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
ethyl 2-(4-butanoylphenyl)sulfonylacetate
CID 82164709
ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate
CID 60661355

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate?
The IUPAC name of ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate (CID 94779855) is ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate.
What is the SMILES notation for ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate?
The canonical SMILES for ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate is CCOC(=O)CCS(=O)(=O)c1ccc(C(=O)C(C)C)cc1.
What is the InChIKey of ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate?
The InChIKey is AYGYQJIHZCGGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-4-20-14(16)9-10-21(18,19)13-7-5-12(6-8-13)15(17)11(2)3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate?
ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate 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 ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate is sourced from PubChem (CID 94779855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).