sodium octadecane-1-sulfonate

C18H37NaO3S — CID 23668003

IUPACsodium octadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H38O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKeyKBAFDSIZQYCDPK-UHFFFAOYSA-M
MW356.55 g/mol
LogP2.80
Rot. Bonds17

About sodium octadecane-1-sulfonate

sodium octadecane-1-sulfonate (PubChem CID 23668003) has the molecular formula C18H37NaO3S and a molecular weight of 356.55 g/mol. Its IUPAC name is sodium octadecane-1-sulfonate.

Molecular Properties

Compound Namesodium octadecane-1-sulfonate
PubChem CID23668003
Molecular FormulaC18H37NaO3S
Molecular Weight356.55 g/mol
Exact Mass356.24
IUPAC Namesodium octadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H38O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKeyKBAFDSIZQYCDPK-UHFFFAOYSA-M
XLogP2.80
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 52.80
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

Sodium caprylyl sulfonate
CID 23669624
Sodium laurylsulfonate
CID 23665726
Sodium cetylsulfonate
CID 23665769
1-decanesulfonic acid, sodium salt
CID 2724181
1-Octanesulfonyl chloride
CID 82261
1-Hexadecanesulfonyl chloride
CID 96923
1-Hexadecanesulfonyl fluoride
CID 3572
Sodium octanesulfonate
CID 45052255
Dodecylsulfonyl chloride
CID 66280
Sodium myristylsulfonate
CID 23693105
Sodium C14-16 Olefin Sulfonate
CID 23675778
Sodium pentadecane-1-sulphonate
CID 23670835

Frequently Asked Questions

What is the IUPAC name of sodium octadecane-1-sulfonate?
The IUPAC name of sodium octadecane-1-sulfonate (CID 23668003) is sodium octadecane-1-sulfonate.
What is the SMILES notation for sodium octadecane-1-sulfonate?
The canonical SMILES for sodium octadecane-1-sulfonate is CCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium octadecane-1-sulfonate?
The InChIKey is KBAFDSIZQYCDPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H38O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium octadecane-1-sulfonate?
sodium octadecane-1-sulfonate has a molecular weight of 356.55 g/mol, XLogP of 2.80, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium octadecane-1-sulfonate is sourced from PubChem (CID 23668003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).