ethyl 5-ethoxysulfonylpentanoate

C9H18O5S — CID 11379418

IUPACethyl 5-ethoxysulfonylpentanoate
SMILESCCOC(=O)CCCCS(=O)(=O)OCC
InChIInChI=1S/C9H18O5S/c1-3-13-9(10)7-5-6-8-15(11,12)14-4-2/h3-8H2,1-2H3
InChIKeyCSAQCVHXBLHOMD-UHFFFAOYSA-N
MW238.30 g/mol
LogP1.09
Rot. Bonds8

About ethyl 5-ethoxysulfonylpentanoate

ethyl 5-ethoxysulfonylpentanoate (PubChem CID 11379418) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is ethyl 5-ethoxysulfonylpentanoate.

Molecular Properties

Compound Nameethyl 5-ethoxysulfonylpentanoate
PubChem CID11379418
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Nameethyl 5-ethoxysulfonylpentanoate
SMILESCCOC(=O)CCCCS(=O)(=O)OCC
InChIInChI=1S/C9H18O5S/c1-3-13-9(10)7-5-6-8-15(11,12)14-4-2/h3-8H2,1-2H3
InChIKeyCSAQCVHXBLHOMD-UHFFFAOYSA-N
XLogP1.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxysulfonylpentanoate?
The IUPAC name of ethyl 5-ethoxysulfonylpentanoate (CID 11379418) is ethyl 5-ethoxysulfonylpentanoate.
What is the SMILES notation for ethyl 5-ethoxysulfonylpentanoate?
The canonical SMILES for ethyl 5-ethoxysulfonylpentanoate is CCOC(=O)CCCCS(=O)(=O)OCC.
What is the InChIKey of ethyl 5-ethoxysulfonylpentanoate?
The InChIKey is CSAQCVHXBLHOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S/c1-3-13-9(10)7-5-6-8-15(11,12)14-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 5-ethoxysulfonylpentanoate?
ethyl 5-ethoxysulfonylpentanoate has a molecular weight of 238.30 g/mol, XLogP of 1.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxysulfonylpentanoate is sourced from PubChem (CID 11379418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).