sodium hexadecane-1-sulfonate

C16H33NaO3S — CID 23665769

IUPACsodium hexadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H34O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;/h2-16H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyPNGBYKXZVCIZRN-UHFFFAOYSA-M
MW328.49 g/mol
LogP2.02
Rot. Bonds15

About sodium hexadecane-1-sulfonate

sodium hexadecane-1-sulfonate (PubChem CID 23665769) has the molecular formula C16H33NaO3S and a molecular weight of 328.49 g/mol. Its IUPAC name is sodium hexadecane-1-sulfonate.

Molecular Properties

Compound Namesodium hexadecane-1-sulfonate
PubChem CID23665769
Molecular FormulaC16H33NaO3S
Molecular Weight328.49 g/mol
Exact Mass328.20
IUPAC Namesodium hexadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H34O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;/h2-16H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyPNGBYKXZVCIZRN-UHFFFAOYSA-M
XLogP2.02
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 52.02
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
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
Ferritin from Horse Spleen
CID 6419224

Frequently Asked Questions

What is the IUPAC name of sodium hexadecane-1-sulfonate?
The IUPAC name of sodium hexadecane-1-sulfonate (CID 23665769) is sodium hexadecane-1-sulfonate.
What is the SMILES notation for sodium hexadecane-1-sulfonate?
The canonical SMILES for sodium hexadecane-1-sulfonate is CCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium hexadecane-1-sulfonate?
The InChIKey is PNGBYKXZVCIZRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;/h2-16H2,1H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium hexadecane-1-sulfonate?
sodium hexadecane-1-sulfonate has a molecular weight of 328.49 g/mol, XLogP of 2.02, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hexadecane-1-sulfonate is sourced from PubChem (CID 23665769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).