ethyl 2-(4-methylphenyl)sulfonylpropanoate

C12H16O4S — CID 10848678

IUPACethyl 2-(4-methylphenyl)sulfonylpropanoate
SMILESCCOC(=O)C(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-4-16-12(13)10(3)17(14,15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3
InChIKeyWYELDSBLILVIST-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.72
Rot. Bonds4

About ethyl 2-(4-methylphenyl)sulfonylpropanoate

ethyl 2-(4-methylphenyl)sulfonylpropanoate (PubChem CID 10848678) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfonylpropanoate
PubChem CID10848678
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nameethyl 2-(4-methylphenyl)sulfonylpropanoate
SMILESCCOC(=O)C(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-4-16-12(13)10(3)17(14,15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3
InChIKeyWYELDSBLILVIST-UHFFFAOYSA-N
XLogP1.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 58198449
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984406
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
1-methyl-4-(1-nitroethylsulfonyl)benzene
CID 12512634
ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate
CID 23047896
3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469
propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfonylpropanoate (CID 10848678) is ethyl 2-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfonylpropanoate is CCOC(=O)C(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is WYELDSBLILVIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-4-16-12(13)10(3)17(14,15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfonylpropanoate?
ethyl 2-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 256.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 10848678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).