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

C11H22O5S — CID 23170936

IUPAC1-(2-ethylhexoxy)-1-oxopropane-2-sulfonic acid
SMILESCCCCC(CC)COC(=O)C(C)S(=O)(=O)O
InChIInChI=1S/C11H22O5S/c1-4-6-7-10(5-2)8-16-11(12)9(3)17(13,14)15/h9-10H,4-8H2,1-3H3,(H,13,14,15)
InChIKeyKCEQCBDPMWXCKL-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.02
Rot. Bonds8

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

1-(2-ethylhexoxy)-1-oxopropane-2-sulfonic acid (PubChem CID 23170936) has the molecular formula C11H22O5S and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-1-oxopropane-2-sulfonic acid
PubChem CID23170936
Molecular FormulaC11H22O5S
Molecular Weight266.36 g/mol
Exact Mass266.12
IUPAC Name1-(2-ethylhexoxy)-1-oxopropane-2-sulfonic acid
SMILESCCCCC(CC)COC(=O)C(C)S(=O)(=O)O
InChIInChI=1S/C11H22O5S/c1-4-6-7-10(5-2)8-16-11(12)9(3)17(13,14)15/h9-10H,4-8H2,1-3H3,(H,13,14,15)
InChIKeyKCEQCBDPMWXCKL-UHFFFAOYSA-N
XLogP2.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonic acid?
The IUPAC name of 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonic acid (CID 23170936) is 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonic acid.
What is the SMILES notation for 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonic acid?
The canonical SMILES for 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonic acid is CCCCC(CC)COC(=O)C(C)S(=O)(=O)O.
What is the InChIKey of 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonic acid?
The InChIKey is KCEQCBDPMWXCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O5S/c1-4-6-7-10(5-2)8-16-11(12)9(3)17(13,14)15/h9-10H,4-8H2,1-3H3,(H,13,14,15).
What are the key properties of 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonic acid?
1-(2-ethylhexoxy)-1-oxopropane-2-sulfonic acid has a molecular weight of 266.36 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 23170936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).