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

C18H35NaO5S — CID 23675908

IUPACsodium 1-(2-ethylhexoxy)-1-oxodecane-2-sulfonate
SMILESCCCCCCCCC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H36O5S.Na/c1-4-7-9-10-11-12-14-17(24(20,21)22)18(19)23-15-16(6-3)13-8-5-2;/h16-17H,4-15H2,1-3H3,(H,20,21,22);/q;+1/p-1
InChIKeyWJLJKABOGYDZRG-UHFFFAOYSA-M
MW386.53 g/mol
LogP1.41
Rot. Bonds15

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

sodium 1-(2-ethylhexoxy)-1-oxodecane-2-sulfonate (PubChem CID 23675908) has the molecular formula C18H35NaO5S and a molecular weight of 386.53 g/mol. Its IUPAC name is sodium 1-(2-ethylhexoxy)-1-oxodecane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-(2-ethylhexoxy)-1-oxodecane-2-sulfonate
PubChem CID23675908
Molecular FormulaC18H35NaO5S
Molecular Weight386.53 g/mol
Exact Mass386.21
IUPAC Namesodium 1-(2-ethylhexoxy)-1-oxodecane-2-sulfonate
SMILESCCCCCCCCC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H36O5S.Na/c1-4-7-9-10-11-12-14-17(24(20,21)22)18(19)23-15-16(6-3)13-8-5-2;/h16-17H,4-15H2,1-3H3,(H,20,21,22);/q;+1/p-1
InChIKeyWJLJKABOGYDZRG-UHFFFAOYSA-M
XLogP1.41
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 sodium 1-(2-ethylhexoxy)-1-oxodecane-2-sulfonate?
The IUPAC name of sodium 1-(2-ethylhexoxy)-1-oxodecane-2-sulfonate (CID 23675908) is sodium 1-(2-ethylhexoxy)-1-oxodecane-2-sulfonate.
What is the SMILES notation for sodium 1-(2-ethylhexoxy)-1-oxodecane-2-sulfonate?
The canonical SMILES for sodium 1-(2-ethylhexoxy)-1-oxodecane-2-sulfonate is CCCCCCCCC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(2-ethylhexoxy)-1-oxodecane-2-sulfonate?
The InChIKey is WJLJKABOGYDZRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O5S.Na/c1-4-7-9-10-11-12-14-17(24(20,21)22)18(19)23-15-16(6-3)13-8-5-2;/h16-17H,4-15H2,1-3H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 1-(2-ethylhexoxy)-1-oxodecane-2-sulfonate?
sodium 1-(2-ethylhexoxy)-1-oxodecane-2-sulfonate has a molecular weight of 386.53 g/mol, XLogP of 1.41, 15 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-oxodecane-2-sulfonate is sourced from PubChem (CID 23675908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).