sodium 3-ethoxydodecane-1-sulfonate

C14H29NaO4S — CID 175686206

IUPACsodium 3-ethoxydodecane-1-sulfonate
SMILESCCCCCCCCCC(CCS(=O)(=O)[O-])OCC.[Na+]
InChIInChI=1S/C14H30O4S.Na/c1-3-5-6-7-8-9-10-11-14(18-4-2)12-13-19(15,16)17;/h14H,3-13H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyXOZXIGCVIHULPH-UHFFFAOYSA-M
MW316.44 g/mol
LogP0.47
Rot. Bonds13

About sodium 3-ethoxydodecane-1-sulfonate

sodium 3-ethoxydodecane-1-sulfonate (PubChem CID 175686206) has the molecular formula C14H29NaO4S and a molecular weight of 316.44 g/mol. Its IUPAC name is sodium 3-ethoxydodecane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-ethoxydodecane-1-sulfonate
PubChem CID175686206
Molecular FormulaC14H29NaO4S
Molecular Weight316.44 g/mol
Exact Mass316.17
IUPAC Namesodium 3-ethoxydodecane-1-sulfonate
SMILESCCCCCCCCCC(CCS(=O)(=O)[O-])OCC.[Na+]
InChIInChI=1S/C14H30O4S.Na/c1-3-5-6-7-8-9-10-11-14(18-4-2)12-13-19(15,16)17;/h14H,3-13H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyXOZXIGCVIHULPH-UHFFFAOYSA-M
XLogP0.47
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

9-ethoxyoctadecane
CID 87148376
4-ethoxydodecane;sulfuric acid
CID 87841741
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonacosan-15-yl sulfate
CID 175684938
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
sodium dodecane-1-sulfonate
CID 23665726
5-ethoxynonane
CID 91187482
azanium 2-octadecan-9-yloxyethyl sulfate
CID 118576701
disodium;dodecane-1-sulfonate;hydroxide
CID 141290299
1,4-diethoxydecane
CID 140997951
lithium hexane-1-sulfonate
CID 87141758

Frequently Asked Questions

What is the IUPAC name of sodium 3-ethoxydodecane-1-sulfonate?
The IUPAC name of sodium 3-ethoxydodecane-1-sulfonate (CID 175686206) is sodium 3-ethoxydodecane-1-sulfonate.
What is the SMILES notation for sodium 3-ethoxydodecane-1-sulfonate?
The canonical SMILES for sodium 3-ethoxydodecane-1-sulfonate is CCCCCCCCCC(CCS(=O)(=O)[O-])OCC.[Na+].
What is the InChIKey of sodium 3-ethoxydodecane-1-sulfonate?
The InChIKey is XOZXIGCVIHULPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30O4S.Na/c1-3-5-6-7-8-9-10-11-14(18-4-2)12-13-19(15,16)17;/h14H,3-13H2,1-2H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 3-ethoxydodecane-1-sulfonate?
sodium 3-ethoxydodecane-1-sulfonate has a molecular weight of 316.44 g/mol, XLogP of 0.47, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethoxydodecane-1-sulfonate is sourced from PubChem (CID 175686206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).