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

C20H39NaO5S — CID 23675907

IUPACsodium 1-(2-ethylhexoxy)-1-oxododecane-2-sulfonate
SMILESCCCCCCCCCCC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H40O5S.Na/c1-4-7-9-10-11-12-13-14-16-19(26(22,23)24)20(21)25-17-18(6-3)15-8-5-2;/h18-19H,4-17H2,1-3H3,(H,22,23,24);/q;+1/p-1
InChIKeyYXINMQCJUXIXNY-UHFFFAOYSA-M
MW414.58 g/mol
LogP2.19
Rot. Bonds17

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

sodium 1-(2-ethylhexoxy)-1-oxododecane-2-sulfonate (PubChem CID 23675907) has the molecular formula C20H39NaO5S and a molecular weight of 414.58 g/mol. Its IUPAC name is sodium 1-(2-ethylhexoxy)-1-oxododecane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-(2-ethylhexoxy)-1-oxododecane-2-sulfonate
PubChem CID23675907
Molecular FormulaC20H39NaO5S
Molecular Weight414.58 g/mol
Exact Mass414.24
IUPAC Namesodium 1-(2-ethylhexoxy)-1-oxododecane-2-sulfonate
SMILESCCCCCCCCCCC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H40O5S.Na/c1-4-7-9-10-11-12-13-14-16-19(26(22,23)24)20(21)25-17-18(6-3)15-8-5-2;/h18-19H,4-17H2,1-3H3,(H,22,23,24);/q;+1/p-1
InChIKeyYXINMQCJUXIXNY-UHFFFAOYSA-M
XLogP2.19
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.19
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-oxododecane-2-sulfonate?
The IUPAC name of sodium 1-(2-ethylhexoxy)-1-oxododecane-2-sulfonate (CID 23675907) is sodium 1-(2-ethylhexoxy)-1-oxododecane-2-sulfonate.
What is the SMILES notation for sodium 1-(2-ethylhexoxy)-1-oxododecane-2-sulfonate?
The canonical SMILES for sodium 1-(2-ethylhexoxy)-1-oxododecane-2-sulfonate is CCCCCCCCCCC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(2-ethylhexoxy)-1-oxododecane-2-sulfonate?
The InChIKey is YXINMQCJUXIXNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H40O5S.Na/c1-4-7-9-10-11-12-13-14-16-19(26(22,23)24)20(21)25-17-18(6-3)15-8-5-2;/h18-19H,4-17H2,1-3H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 1-(2-ethylhexoxy)-1-oxododecane-2-sulfonate?
sodium 1-(2-ethylhexoxy)-1-oxododecane-2-sulfonate has a molecular weight of 414.58 g/mol, XLogP of 2.19, 17 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-oxododecane-2-sulfonate is sourced from PubChem (CID 23675907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).