octyl sulfate

C8H17O4S- — CID 5121662

IUPACoctyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-]
InChIInChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1
InChIKeyUZZYXUGECOQHPU-UHFFFAOYSA-M
MW209.29 g/mol
LogP1.82
Rot. Bonds8

About octyl sulfate

octyl sulfate (PubChem CID 5121662) has the molecular formula C8H17O4S- and a molecular weight of 209.29 g/mol. Its IUPAC name is octyl sulfate.

Molecular Properties

Compound Nameoctyl sulfate
PubChem CID5121662
Molecular FormulaC8H17O4S-
Molecular Weight209.29 g/mol
Exact Mass209.09
IUPAC Nameoctyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-]
InChIInChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1
InChIKeyUZZYXUGECOQHPU-UHFFFAOYSA-M
XLogP1.82
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 octyl sulfate?
The IUPAC name of octyl sulfate (CID 5121662) is octyl sulfate.
What is the SMILES notation for octyl sulfate?
The canonical SMILES for octyl sulfate is CCCCCCCCOS(=O)(=O)[O-].
What is the InChIKey of octyl sulfate?
The InChIKey is UZZYXUGECOQHPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1.
What are the key properties of octyl sulfate?
octyl sulfate has a molecular weight of 209.29 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl sulfate is sourced from PubChem (CID 5121662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).