ethyl 3-(4-methylphenyl)sulfonylbutanoate

C13H18O4S — CID 54941265

IUPACethyl 3-(4-methylphenyl)sulfonylbutanoate
SMILESCCOC(=O)CC(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-4-17-13(14)9-11(3)18(15,16)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3
InChIKeyLJEJJYWUVDJIPT-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.11
Rot. Bonds5

About ethyl 3-(4-methylphenyl)sulfonylbutanoate

ethyl 3-(4-methylphenyl)sulfonylbutanoate (PubChem CID 54941265) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)sulfonylbutanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)sulfonylbutanoate
PubChem CID54941265
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Nameethyl 3-(4-methylphenyl)sulfonylbutanoate
SMILESCCOC(=O)CC(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-4-17-13(14)9-11(3)18(15,16)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3
InChIKeyLJEJJYWUVDJIPT-UHFFFAOYSA-N
XLogP2.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
CID 63237942
methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate
CID 10566921
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
ethyl (3R)-3-chlorosulfonylbutanoate
CID 124537429
ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate
CID 13379934
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid
CID 22866696
1-methyl-4-(1-nitroethylsulfonyl)benzene
CID 12512634

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)sulfonylbutanoate?
The IUPAC name of ethyl 3-(4-methylphenyl)sulfonylbutanoate (CID 54941265) is ethyl 3-(4-methylphenyl)sulfonylbutanoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)sulfonylbutanoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)sulfonylbutanoate is CCOC(=O)CC(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)sulfonylbutanoate?
The InChIKey is LJEJJYWUVDJIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-4-17-13(14)9-11(3)18(15,16)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3.
What are the key properties of ethyl 3-(4-methylphenyl)sulfonylbutanoate?
ethyl 3-(4-methylphenyl)sulfonylbutanoate has a molecular weight of 270.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)sulfonylbutanoate is sourced from PubChem (CID 54941265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).