potassium 4-octoxybutyl sulfate

C12H25KO5S — CID 23689427

IUPACpotassium 4-octoxybutyl sulfate
SMILESCCCCCCCCOCCCCOS(=O)(=O)[O-].[K+]
InChIInChI=1S/C12H26O5S.K/c1-2-3-4-5-6-7-10-16-11-8-9-12-17-18(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyLPJHRHDVBZVCIM-UHFFFAOYSA-M
MW320.49 g/mol
LogP-0.38
Rot. Bonds13

About potassium 4-octoxybutyl sulfate

potassium 4-octoxybutyl sulfate (PubChem CID 23689427) has the molecular formula C12H25KO5S and a molecular weight of 320.49 g/mol. Its IUPAC name is potassium 4-octoxybutyl sulfate.

Molecular Properties

Compound Namepotassium 4-octoxybutyl sulfate
PubChem CID23689427
Molecular FormulaC12H25KO5S
Molecular Weight320.49 g/mol
Exact Mass320.11
IUPAC Namepotassium 4-octoxybutyl sulfate
SMILESCCCCCCCCOCCCCOS(=O)(=O)[O-].[K+]
InChIInChI=1S/C12H26O5S.K/c1-2-3-4-5-6-7-10-16-11-8-9-12-17-18(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyLPJHRHDVBZVCIM-UHFFFAOYSA-M
XLogP-0.38
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

potassium 4-decoxybutyl sulfate
CID 23689433
sodium 4-decoxybutyl sulfate
CID 23689434
potassium decyl sulfate
CID 23673657
2-octoxyethyl sulfate
CID 59378503
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962
sodium 12-butoxydodecyl sulfate
CID 170847606
2-tridecoxyethyl sulfate
CID 123176891
sodium 2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 175691415
cesium dodecyl sulfate
CID 23711718
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
calcium nonyl sulfate
CID 101286747

Frequently Asked Questions

What is the IUPAC name of potassium 4-octoxybutyl sulfate?
The IUPAC name of potassium 4-octoxybutyl sulfate (CID 23689427) is potassium 4-octoxybutyl sulfate.
What is the SMILES notation for potassium 4-octoxybutyl sulfate?
The canonical SMILES for potassium 4-octoxybutyl sulfate is CCCCCCCCOCCCCOS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 4-octoxybutyl sulfate?
The InChIKey is LPJHRHDVBZVCIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O5S.K/c1-2-3-4-5-6-7-10-16-11-8-9-12-17-18(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of potassium 4-octoxybutyl sulfate?
potassium 4-octoxybutyl sulfate has a molecular weight of 320.49 g/mol, XLogP of -0.38, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-octoxybutyl sulfate is sourced from PubChem (CID 23689427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).