ethyl 4-(benzenesulfonyl)butanoate

C12H16O4S — CID 14291360

IUPACethyl 4-(benzenesulfonyl)butanoate
SMILESCCOC(=O)CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-2-16-12(13)9-6-10-17(14,15)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyVCZNHLMNKWAUIO-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.80
Rot. Bonds6

About ethyl 4-(benzenesulfonyl)butanoate

ethyl 4-(benzenesulfonyl)butanoate (PubChem CID 14291360) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)butanoate
PubChem CID14291360
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nameethyl 4-(benzenesulfonyl)butanoate
SMILESCCOC(=O)CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-2-16-12(13)9-6-10-17(14,15)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyVCZNHLMNKWAUIO-UHFFFAOYSA-N
XLogP1.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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 4-(benzenesulfonyl)butanoate?
The IUPAC name of ethyl 4-(benzenesulfonyl)butanoate (CID 14291360) is ethyl 4-(benzenesulfonyl)butanoate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)butanoate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)butanoate is CCOC(=O)CCCS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)butanoate?
The InChIKey is VCZNHLMNKWAUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-2-16-12(13)9-6-10-17(14,15)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of ethyl 4-(benzenesulfonyl)butanoate?
ethyl 4-(benzenesulfonyl)butanoate has a molecular weight of 256.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)butanoate is sourced from PubChem (CID 14291360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).