sodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate

C11H21NaO5S — CID 23382850

IUPACsodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate
SMILESCCCCC(CC)COC(=O)C(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H22O5S.Na/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);/q;+1/p-1
InChIKeyIWEJYALJCPQBRS-UHFFFAOYSA-M
MW288.34 g/mol
LogP-1.32
Rot. Bonds8

About sodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate

sodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate (PubChem CID 23382850) has the molecular formula C11H21NaO5S and a molecular weight of 288.34 g/mol. Its IUPAC name is sodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate
PubChem CID23382850
Molecular FormulaC11H21NaO5S
Molecular Weight288.34 g/mol
Exact Mass288.10
IUPAC Namesodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate
SMILESCCCCC(CC)COC(=O)C(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H22O5S.Na/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);/q;+1/p-1
InChIKeyIWEJYALJCPQBRS-UHFFFAOYSA-M
XLogP-1.32
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 sodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate?
The IUPAC name of sodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate (CID 23382850) is sodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate.
What is the SMILES notation for sodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate?
The canonical SMILES for sodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate is CCCCC(CC)COC(=O)C(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate?
The InChIKey is IWEJYALJCPQBRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O5S.Na/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);/q;+1/p-1.
What are the key properties of sodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate?
sodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate has a molecular weight of 288.34 g/mol, XLogP of -1.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate is sourced from PubChem (CID 23382850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).