zinc bis(tetradecane-1-sulfonate)

C28H58O6S2Zn — CID 139716467

IUPACzinc bis(tetradecane-1-sulfonate)
SMILESCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCS(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/2C14H30O3S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;/h2*2-14H2,1H3,(H,15,16,17);/q;;+2/p-2
InChIKeyLKUNZWQABMWZHP-UHFFFAOYSA-L
MW620.29 g/mol
LogP8.46
Rot. Bonds26

About zinc bis(tetradecane-1-sulfonate)

zinc bis(tetradecane-1-sulfonate) (PubChem CID 139716467) has the molecular formula C28H58O6S2Zn and a molecular weight of 620.29 g/mol. Its IUPAC name is zinc bis(tetradecane-1-sulfonate).

Molecular Properties

Compound Namezinc bis(tetradecane-1-sulfonate)
PubChem CID139716467
Molecular FormulaC28H58O6S2Zn
Molecular Weight620.29 g/mol
Exact Mass618.30
IUPAC Namezinc bis(tetradecane-1-sulfonate)
SMILESCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCS(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/2C14H30O3S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;/h2*2-14H2,1H3,(H,15,16,17);/q;;+2/p-2
InChIKeyLKUNZWQABMWZHP-UHFFFAOYSA-L
XLogP8.46
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.29
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium dodecane-1-sulfonate
CID 23665726
potassium tridecane-1-sulfonate
CID 23711351
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
tris(dodecane-1-sulfonate);scandium(3+)
CID 11650744
potassium undecane-1-sulfonate
CID 23711356

Frequently Asked Questions

What is the IUPAC name of zinc bis(tetradecane-1-sulfonate)?
The IUPAC name of zinc bis(tetradecane-1-sulfonate) (CID 139716467) is zinc bis(tetradecane-1-sulfonate).
What is the SMILES notation for zinc bis(tetradecane-1-sulfonate)?
The canonical SMILES for zinc bis(tetradecane-1-sulfonate) is CCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCS(=O)(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(tetradecane-1-sulfonate)?
The InChIKey is LKUNZWQABMWZHP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H30O3S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;/h2*2-14H2,1H3,(H,15,16,17);/q;;+2/p-2.
What are the key properties of zinc bis(tetradecane-1-sulfonate)?
zinc bis(tetradecane-1-sulfonate) has a molecular weight of 620.29 g/mol, XLogP of 8.46, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(tetradecane-1-sulfonate) is sourced from PubChem (CID 139716467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).