sodium octane-1-sulfonate

C8H17NaO3S — CID 23669624

IUPACsodium octane-1-sulfonate
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);/q;+1/p-1
InChIKeyHRQDCDQDOPSGBR-UHFFFAOYSA-M
MW216.28 g/mol
LogP-1.10
Rot. Bonds7

About sodium octane-1-sulfonate

sodium octane-1-sulfonate (PubChem CID 23669624) has the molecular formula C8H17NaO3S and a molecular weight of 216.28 g/mol. Its IUPAC name is sodium octane-1-sulfonate.

Molecular Properties

Compound Namesodium octane-1-sulfonate
PubChem CID23669624
Molecular FormulaC8H17NaO3S
Molecular Weight216.28 g/mol
Exact Mass216.08
IUPAC Namesodium octane-1-sulfonate
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);/q;+1/p-1
InChIKeyHRQDCDQDOPSGBR-UHFFFAOYSA-M
XLogP-1.10
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-1.10
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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Frequently Asked Questions

What is the IUPAC name of sodium octane-1-sulfonate?
The IUPAC name of sodium octane-1-sulfonate (CID 23669624) is sodium octane-1-sulfonate.
What is the SMILES notation for sodium octane-1-sulfonate?
The canonical SMILES for sodium octane-1-sulfonate is CCCCCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium octane-1-sulfonate?
The InChIKey is HRQDCDQDOPSGBR-UHFFFAOYSA-M. 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);/q;+1/p-1.
What are the key properties of sodium octane-1-sulfonate?
sodium octane-1-sulfonate has a molecular weight of 216.28 g/mol, XLogP of -1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium octane-1-sulfonate is sourced from PubChem (CID 23669624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).