sodium dodecane-1-sulfonate

C12H25NaO3S — CID 23665726

IUPACsodium dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H26O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyDAJSVUQLFFJUSX-UHFFFAOYSA-M
MW272.39 g/mol
LogP0.46
Rot. Bonds11

About sodium dodecane-1-sulfonate

sodium dodecane-1-sulfonate (PubChem CID 23665726) has the molecular formula C12H25NaO3S and a molecular weight of 272.39 g/mol. Its IUPAC name is sodium dodecane-1-sulfonate.

Molecular Properties

Compound Namesodium dodecane-1-sulfonate
PubChem CID23665726
Molecular FormulaC12H25NaO3S
Molecular Weight272.39 g/mol
Exact Mass272.14
IUPAC Namesodium dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H26O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyDAJSVUQLFFJUSX-UHFFFAOYSA-M
XLogP0.46
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

disodium;dodecane-1-sulfonate;hydroxide
CID 141290299
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
potassium tridecane-1-sulfonate
CID 23711351
zinc bis(tetradecane-1-sulfonate)
CID 139716467
sodium;pentane-1-sulfonate;hydrate
CID 23693099

Frequently Asked Questions

What is the IUPAC name of sodium dodecane-1-sulfonate?
The IUPAC name of sodium dodecane-1-sulfonate (CID 23665726) is sodium dodecane-1-sulfonate.
What is the SMILES notation for sodium dodecane-1-sulfonate?
The canonical SMILES for sodium dodecane-1-sulfonate is CCCCCCCCCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium dodecane-1-sulfonate?
The InChIKey is DAJSVUQLFFJUSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium dodecane-1-sulfonate?
sodium dodecane-1-sulfonate has a molecular weight of 272.39 g/mol, XLogP of 0.46, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dodecane-1-sulfonate is sourced from PubChem (CID 23665726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).