3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid

C11H22O5S — CID 18716856

IUPAC3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid
SMILESCCCCC(CC)COC(=O)CCS(=O)(=O)O
InChIInChI=1S/C11H22O5S/c1-3-5-6-10(4-2)9-16-11(12)7-8-17(13,14)15/h10H,3-9H2,1-2H3,(H,13,14,15)
InChIKeyOCEUMDPQPTTYSS-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.02
Rot. Bonds9

About 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid

3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid (PubChem CID 18716856) has the molecular formula C11H22O5S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid
PubChem CID18716856
Molecular FormulaC11H22O5S
Molecular Weight266.36 g/mol
Exact Mass266.12
IUPAC Name3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid
SMILESCCCCC(CC)COC(=O)CCS(=O)(=O)O
InChIInChI=1S/C11H22O5S/c1-3-5-6-10(4-2)9-16-11(12)7-8-17(13,14)15/h10H,3-9H2,1-2H3,(H,13,14,15)
InChIKeyOCEUMDPQPTTYSS-UHFFFAOYSA-N
XLogP2.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid (CID 18716856) is 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid is CCCCC(CC)COC(=O)CCS(=O)(=O)O.
What is the InChIKey of 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid?
The InChIKey is OCEUMDPQPTTYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O5S/c1-3-5-6-10(4-2)9-16-11(12)7-8-17(13,14)15/h10H,3-9H2,1-2H3,(H,13,14,15).
What are the key properties of 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid?
3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid has a molecular weight of 266.36 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 18716856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).