5-ethoxy-5-oxopentane-1-sulfonic acid

C7H14O5S — CID 22492399

IUPAC5-ethoxy-5-oxopentane-1-sulfonic acid
SMILESCCOC(=O)CCCCS(=O)(=O)O
InChIInChI=1S/C7H14O5S/c1-2-12-7(8)5-3-4-6-13(9,10)11/h2-6H2,1H3,(H,9,10,11)
InChIKeyMBZGSCSYTHAUHG-UHFFFAOYSA-N
MW210.25 g/mol
LogP0.61
Rot. Bonds6

About 5-ethoxy-5-oxopentane-1-sulfonic acid

5-ethoxy-5-oxopentane-1-sulfonic acid (PubChem CID 22492399) has the molecular formula C7H14O5S and a molecular weight of 210.25 g/mol. Its IUPAC name is 5-ethoxy-5-oxopentane-1-sulfonic acid.

Molecular Properties

Compound Name5-ethoxy-5-oxopentane-1-sulfonic acid
PubChem CID22492399
Molecular FormulaC7H14O5S
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Name5-ethoxy-5-oxopentane-1-sulfonic acid
SMILESCCOC(=O)CCCCS(=O)(=O)O
InChIInChI=1S/C7H14O5S/c1-2-12-7(8)5-3-4-6-13(9,10)11/h2-6H2,1H3,(H,9,10,11)
InChIKeyMBZGSCSYTHAUHG-UHFFFAOYSA-N
XLogP0.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-5-oxopentane-1-sulfonic acid?
The IUPAC name of 5-ethoxy-5-oxopentane-1-sulfonic acid (CID 22492399) is 5-ethoxy-5-oxopentane-1-sulfonic acid.
What is the SMILES notation for 5-ethoxy-5-oxopentane-1-sulfonic acid?
The canonical SMILES for 5-ethoxy-5-oxopentane-1-sulfonic acid is CCOC(=O)CCCCS(=O)(=O)O.
What is the InChIKey of 5-ethoxy-5-oxopentane-1-sulfonic acid?
The InChIKey is MBZGSCSYTHAUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5S/c1-2-12-7(8)5-3-4-6-13(9,10)11/h2-6H2,1H3,(H,9,10,11).
What are the key properties of 5-ethoxy-5-oxopentane-1-sulfonic acid?
5-ethoxy-5-oxopentane-1-sulfonic acid has a molecular weight of 210.25 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-5-oxopentane-1-sulfonic acid is sourced from PubChem (CID 22492399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).