ethylsulfonyl propanoate

C5H10O4S — CID 87128827

IUPACethylsulfonyl propanoate
SMILESCCC(=O)OS(=O)(=O)CC
InChIInChI=1S/C5H10O4S/c1-3-5(6)9-10(7,8)4-2/h3-4H2,1-2H3
InChIKeyUABDTQRKNGNOHW-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.29
Rot. Bonds3

About ethylsulfonyl propanoate

ethylsulfonyl propanoate (PubChem CID 87128827) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is ethylsulfonyl propanoate.

Molecular Properties

Compound Nameethylsulfonyl propanoate
PubChem CID87128827
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Nameethylsulfonyl propanoate
SMILESCCC(=O)OS(=O)(=O)CC
InChIInChI=1S/C5H10O4S/c1-3-5(6)9-10(7,8)4-2/h3-4H2,1-2H3
InChIKeyUABDTQRKNGNOHW-UHFFFAOYSA-N
XLogP0.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethylsulfonyl propanoate?
The IUPAC name of ethylsulfonyl propanoate (CID 87128827) is ethylsulfonyl propanoate.
What is the SMILES notation for ethylsulfonyl propanoate?
The canonical SMILES for ethylsulfonyl propanoate is CCC(=O)OS(=O)(=O)CC.
What is the InChIKey of ethylsulfonyl propanoate?
The InChIKey is UABDTQRKNGNOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-3-5(6)9-10(7,8)4-2/h3-4H2,1-2H3.
What are the key properties of ethylsulfonyl propanoate?
ethylsulfonyl propanoate has a molecular weight of 166.20 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfonyl propanoate is sourced from PubChem (CID 87128827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).