Sodium octanesulfonate

C8H18NaO3S — CID 45052255

IUPAC—
SMILESCCCCCCCCS(=O)(=O)O.[Na]
InChIInChI=1S/C8H18O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h2-8H2,1H3,(H,9,10,11);
InChIKeyQXFHPLPMTXEJPV-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.85
Rot. Bonds7

About Sodium octanesulfonate

Sodium octanesulfonate (PubChem CID 45052255) has the molecular formula C8H18NaO3S and a molecular weight of 217.29 g/mol.

Molecular Properties

Compound NameSodium octanesulfonate
PubChem CID45052255
Molecular FormulaC8H18NaO3S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC Name—
SMILESCCCCCCCCS(=O)(=O)O.[Na]
InChIInChI=1S/C8H18O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h2-8H2,1H3,(H,9,10,11);
InChIKeyQXFHPLPMTXEJPV-UHFFFAOYSA-N
XLogP1.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Sodium caprylyl sulfonate
CID 23669624
Sodium laurylsulfonate
CID 23665726
Sodium cetylsulfonate
CID 23665769
1-Octanesulfonic acid
CID 49939
1-decanesulfonic acid, sodium salt
CID 2724181
1-Octanesulfonyl chloride
CID 82261
Decylsulfonic acid
CID 49957
Dodecylsulfonyl chloride
CID 66280
Sodium myristylsulfonate
CID 23693105
1-Dodecanesulfonic acid
CID 15192
Sodium C14-16 Olefin Sulfonate
CID 23675778
Sodium hexanesulfonate
CID 45051861

Frequently Asked Questions

What is the IUPAC name of Sodium octanesulfonate?
The IUPAC name of Sodium octanesulfonate (CID 45052255) is not available.
What is the SMILES notation for Sodium octanesulfonate?
The canonical SMILES for Sodium octanesulfonate is CCCCCCCCS(=O)(=O)O.[Na].
What is the InChIKey of Sodium octanesulfonate?
The InChIKey is QXFHPLPMTXEJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h2-8H2,1H3,(H,9,10,11);.
What are the key properties of Sodium octanesulfonate?
Sodium octanesulfonate has a molecular weight of 217.29 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium octanesulfonate is sourced from PubChem (CID 45052255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).