ethyl 2-(4-methylphenyl)sulfonylbutanoate

C13H18O4S — CID 13172877

IUPACethyl 2-(4-methylphenyl)sulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-4-12(13(14)17-5-2)18(15,16)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3
InChIKeyXRVLNRQRLLOQPT-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.11
Rot. Bonds5

About ethyl 2-(4-methylphenyl)sulfonylbutanoate

ethyl 2-(4-methylphenyl)sulfonylbutanoate (PubChem CID 13172877) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfonylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfonylbutanoate
PubChem CID13172877
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Nameethyl 2-(4-methylphenyl)sulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-4-12(13(14)17-5-2)18(15,16)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3
InChIKeyXRVLNRQRLLOQPT-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfonylbutanoate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfonylbutanoate (CID 13172877) is ethyl 2-(4-methylphenyl)sulfonylbutanoate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfonylbutanoate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfonylbutanoate is CCOC(=O)C(CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfonylbutanoate?
The InChIKey is XRVLNRQRLLOQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-4-12(13(14)17-5-2)18(15,16)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfonylbutanoate?
ethyl 2-(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 2-(4-methylphenyl)sulfonylbutanoate is sourced from PubChem (CID 13172877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).