ethyl 2-(benzenesulfonyl)butanoate

C12H16O4S — CID 15130523

IUPACethyl 2-(benzenesulfonyl)butanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-3-11(12(13)16-4-2)17(14,15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyYEKCKRWQPFTTIN-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.80
Rot. Bonds5

About ethyl 2-(benzenesulfonyl)butanoate

ethyl 2-(benzenesulfonyl)butanoate (PubChem CID 15130523) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)butanoate
PubChem CID15130523
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nameethyl 2-(benzenesulfonyl)butanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-3-11(12(13)16-4-2)17(14,15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyYEKCKRWQPFTTIN-UHFFFAOYSA-N
XLogP1.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)butanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)butanoate (CID 15130523) is ethyl 2-(benzenesulfonyl)butanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)butanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)butanoate is CCOC(=O)C(CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)butanoate?
The InChIKey is YEKCKRWQPFTTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-11(12(13)16-4-2)17(14,15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyl)butanoate?
ethyl 2-(benzenesulfonyl)butanoate has a molecular weight of 256.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)butanoate is sourced from PubChem (CID 15130523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).