zinc;octan-1-ol;sulfate

C8H18O5SZn — CID 174737582

IUPACzinc;octan-1-ol;sulfate
SMILESCCCCCCCCO.O=S(=O)([O-])[O-].[Zn+2]
InChIInChI=1S/C8H18O.H2O4S.Zn/c1-2-3-4-5-6-7-8-9;1-5(2,3)4;/h9H,2-8H2,1H3;(H2,1,2,3,4);/q;;+2/p-2
InChIKeyXHFUQEKSNLTXMO-UHFFFAOYSA-L
MW291.68 g/mol
LogP1.00
Rot. Bonds6

About zinc;octan-1-ol;sulfate

zinc;octan-1-ol;sulfate (PubChem CID 174737582) has the molecular formula C8H18O5SZn and a molecular weight of 291.68 g/mol. Its IUPAC name is zinc;octan-1-ol;sulfate.

Molecular Properties

Compound Namezinc;octan-1-ol;sulfate
PubChem CID174737582
Molecular FormulaC8H18O5SZn
Molecular Weight291.68 g/mol
Exact Mass290.02
IUPAC Namezinc;octan-1-ol;sulfate
SMILESCCCCCCCCO.O=S(=O)([O-])[O-].[Zn+2]
InChIInChI=1S/C8H18O.H2O4S.Zn/c1-2-3-4-5-6-7-8-9;1-5(2,3)4;/h9H,2-8H2,1H3;(H2,1,2,3,4);/q;;+2/p-2
InChIKeyXHFUQEKSNLTXMO-UHFFFAOYSA-L
XLogP1.00
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

disodium;dodecan-1-ol;molecular oxygen;sulfate
CID 174277972
sulfuric acid;tetradecan-1-ol
CID 87699970
6-methyltridecan-1-ol sulfate
CID 18328646
5-methyltridecan-1-ol sulfate
CID 18328634
10-methylpentadecan-1-ol sulfate
CID 22027470
5-methylpentadecan-1-ol sulfate
CID 22027428
sulfuric acid;tetradecane;tetradecan-1-ol;hydrate
CID 174900097
octan-1-ol;sulfuric acid;zinc
CID 174737842
dodecan-1-ol;sulfane;sulfuric acid
CID 174348674
pentan-1-ol;sulfuric acid
CID 87844098
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954

Frequently Asked Questions

What is the IUPAC name of zinc;octan-1-ol;sulfate?
The IUPAC name of zinc;octan-1-ol;sulfate (CID 174737582) is zinc;octan-1-ol;sulfate.
What is the SMILES notation for zinc;octan-1-ol;sulfate?
The canonical SMILES for zinc;octan-1-ol;sulfate is CCCCCCCCO.O=S(=O)([O-])[O-].[Zn+2].
What is the InChIKey of zinc;octan-1-ol;sulfate?
The InChIKey is XHFUQEKSNLTXMO-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18O.H2O4S.Zn/c1-2-3-4-5-6-7-8-9;1-5(2,3)4;/h9H,2-8H2,1H3;(H2,1,2,3,4);/q;;+2/p-2.
What are the key properties of zinc;octan-1-ol;sulfate?
zinc;octan-1-ol;sulfate has a molecular weight of 291.68 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;octan-1-ol;sulfate is sourced from PubChem (CID 174737582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).