zinc dodecyl sulfate

C24H50O8S2Zn — CID 22593158

IUPACzinc dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/2C12H26O4S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2*2-12H2,1H3,(H,13,14,15);/q;;+2/p-2
InChIKeyJGPDIWYMBVWJCD-UHFFFAOYSA-L
MW596.18 g/mol
LogP6.77
Rot. Bonds24

About zinc dodecyl sulfate

zinc dodecyl sulfate (PubChem CID 22593158) has the molecular formula C24H50O8S2Zn and a molecular weight of 596.18 g/mol. Its IUPAC name is zinc dodecyl sulfate.

Molecular Properties

Compound Namezinc dodecyl sulfate
PubChem CID22593158
Molecular FormulaC24H50O8S2Zn
Molecular Weight596.18 g/mol
Exact Mass594.22
IUPAC Namezinc dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/2C12H26O4S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2*2-12H2,1H3,(H,13,14,15);/q;;+2/p-2
InChIKeyJGPDIWYMBVWJCD-UHFFFAOYSA-L
XLogP6.77
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.18
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc dodecyl sulfate?
The IUPAC name of zinc dodecyl sulfate (CID 22593158) is zinc dodecyl sulfate.
What is the SMILES notation for zinc dodecyl sulfate?
The canonical SMILES for zinc dodecyl sulfate is CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Zn+2].
What is the InChIKey of zinc dodecyl sulfate?
The InChIKey is JGPDIWYMBVWJCD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H26O4S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2*2-12H2,1H3,(H,13,14,15);/q;;+2/p-2.
What are the key properties of zinc dodecyl sulfate?
zinc dodecyl sulfate has a molecular weight of 596.18 g/mol, XLogP of 6.77, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc dodecyl sulfate is sourced from PubChem (CID 22593158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).