2-butyloctyl sulfate

C12H25O4S- — CID 135398111

IUPAC2-butyloctyl sulfate
SMILESCCCCCCC(CCCC)COS(=O)(=O)[O-]
InChIInChI=1S/C12H26O4S/c1-3-5-7-8-10-12(9-6-4-2)11-16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)/p-1
InChIKeyCYEJSYGBYQRTPJ-UHFFFAOYSA-M
MW265.39 g/mol
LogP3.24
Rot. Bonds11

About 2-butyloctyl sulfate

2-butyloctyl sulfate (PubChem CID 135398111) has the molecular formula C12H25O4S- and a molecular weight of 265.39 g/mol. Its IUPAC name is 2-butyloctyl sulfate.

Molecular Properties

Compound Name2-butyloctyl sulfate
PubChem CID135398111
Molecular FormulaC12H25O4S-
Molecular Weight265.39 g/mol
Exact Mass265.15
IUPAC Name2-butyloctyl sulfate
SMILESCCCCCCC(CCCC)COS(=O)(=O)[O-]
InChIInChI=1S/C12H26O4S/c1-3-5-7-8-10-12(9-6-4-2)11-16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)/p-1
InChIKeyCYEJSYGBYQRTPJ-UHFFFAOYSA-M
XLogP3.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 53.24
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 2-butyloctyl sulfate?
The IUPAC name of 2-butyloctyl sulfate (CID 135398111) is 2-butyloctyl sulfate.
What is the SMILES notation for 2-butyloctyl sulfate?
The canonical SMILES for 2-butyloctyl sulfate is CCCCCCC(CCCC)COS(=O)(=O)[O-].
What is the InChIKey of 2-butyloctyl sulfate?
The InChIKey is CYEJSYGBYQRTPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O4S/c1-3-5-7-8-10-12(9-6-4-2)11-16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)/p-1.
What are the key properties of 2-butyloctyl sulfate?
2-butyloctyl sulfate has a molecular weight of 265.39 g/mol, XLogP of 3.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl sulfate is sourced from PubChem (CID 135398111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).