zinc octyl sulfate

C16H34O8S2Zn — CID 139716471

IUPACzinc octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCOS(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/2C8H18O4S.Zn/c2*1-2-3-4-5-6-7-8-12-13(9,10)11;/h2*2-8H2,1H3,(H,9,10,11);/q;;+2/p-2
InChIKeyOPWVEBOZVBVAPC-UHFFFAOYSA-L
MW483.96 g/mol
LogP3.64
Rot. Bonds16

About zinc octyl sulfate

zinc octyl sulfate (PubChem CID 139716471) has the molecular formula C16H34O8S2Zn and a molecular weight of 483.96 g/mol. Its IUPAC name is zinc octyl sulfate.

Molecular Properties

Compound Namezinc octyl sulfate
PubChem CID139716471
Molecular FormulaC16H34O8S2Zn
Molecular Weight483.96 g/mol
Exact Mass482.10
IUPAC Namezinc octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCOS(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/2C8H18O4S.Zn/c2*1-2-3-4-5-6-7-8-12-13(9,10)11;/h2*2-8H2,1H3,(H,9,10,11);/q;;+2/p-2
InChIKeyOPWVEBOZVBVAPC-UHFFFAOYSA-L
XLogP3.64
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 53.64
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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Related Compounds

potassium decyl sulfate
CID 23673657
calcium nonyl sulfate
CID 101286747
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
copper(1+);dodecyl sulfate
CID 174360133
disodium bis(hexadecyl sulfate)
CID 10394875
magnesium bis(tricosyl sulfate)
CID 101286759
cesium dodecyl sulfate
CID 23711718
sodium pentadecyl sulfate
CID 23700089

Frequently Asked Questions

What is the IUPAC name of zinc octyl sulfate?
The IUPAC name of zinc octyl sulfate (CID 139716471) is zinc octyl sulfate.
What is the SMILES notation for zinc octyl sulfate?
The canonical SMILES for zinc octyl sulfate is CCCCCCCCOS(=O)(=O)[O-].CCCCCCCCOS(=O)(=O)[O-].[Zn+2].
What is the InChIKey of zinc octyl sulfate?
The InChIKey is OPWVEBOZVBVAPC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H18O4S.Zn/c2*1-2-3-4-5-6-7-8-12-13(9,10)11;/h2*2-8H2,1H3,(H,9,10,11);/q;;+2/p-2.
What are the key properties of zinc octyl sulfate?
zinc octyl sulfate has a molecular weight of 483.96 g/mol, XLogP of 3.64, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc octyl sulfate is sourced from PubChem (CID 139716471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).