sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate

C11H21NaO5S — CID 18716855

IUPACsodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate
SMILESCCCCC(CC)COC(=O)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H22O5S.Na/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);/q;+1/p-1
InChIKeyAGSBCQOLMMMABQ-UHFFFAOYSA-M
MW288.34 g/mol
LogP-1.31
Rot. Bonds9

About sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate

sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate (PubChem CID 18716855) has the molecular formula C11H21NaO5S and a molecular weight of 288.34 g/mol. Its IUPAC name is sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate
PubChem CID18716855
Molecular FormulaC11H21NaO5S
Molecular Weight288.34 g/mol
Exact Mass288.10
IUPAC Namesodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate
SMILESCCCCC(CC)COC(=O)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H22O5S.Na/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);/q;+1/p-1
InChIKeyAGSBCQOLMMMABQ-UHFFFAOYSA-M
XLogP-1.31
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 5-1.31
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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Related Compounds

bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate
CID 88821402
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine
CID 87390013
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;pentane
CID 155234916
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
2-ethylhexyl 4-methylpentanoate
CID 134988368
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol
CID 87686282
sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate
CID 173448857
sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate
CID 58711088
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethene
CID 173092441
[2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate
CID 89018368

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate?
The IUPAC name of sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate (CID 18716855) is sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate.
What is the SMILES notation for sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate?
The canonical SMILES for sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate is CCCCC(CC)COC(=O)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate?
The InChIKey is AGSBCQOLMMMABQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O5S.Na/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);/q;+1/p-1.
What are the key properties of sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate?
sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate has a molecular weight of 288.34 g/mol, XLogP of -1.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate is sourced from PubChem (CID 18716855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).