dibutyl sulfate

C8H18O4S — CID 12239

IUPACdibutyl sulfate
SMILESCCCCOS(=O)(=O)OCCCC
InChIInChI=1S/C8H18O4S/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3
InChIKeyLMEDOLJKVASKTP-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.86
Rot. Bonds8

About dibutyl sulfate

dibutyl sulfate (PubChem CID 12239) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is dibutyl sulfate.

Molecular Properties

Compound Namedibutyl sulfate
PubChem CID12239
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Namedibutyl sulfate
SMILESCCCCOS(=O)(=O)OCCCC
InChIInChI=1S/C8H18O4S/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3
InChIKeyLMEDOLJKVASKTP-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Sulfuric acid, dipropyl ester
CID 69015
Butyl sulfite
CID 69384
Butyl sulfate
CID 4437320
Diamyl Sulfate
CID 13459933
Sulfuric acid, monobutyl ester, sodium salt (1:1)
CID 23677966
Butyl ethyl sulfate
CID 79979
Methyl n-butyl sulfate
CID 23311669
Di-sec-butyl sulfate
CID 54019629
i-Amyl sulfate
CID 54539170
Pentaox ysulfate
CID 129285348
Butyl fluoro sulfate
CID 21270597
Bis(1-fluorobutyl) sulfate
CID 166171780

Frequently Asked Questions

What is the IUPAC name of dibutyl sulfate?
The IUPAC name of dibutyl sulfate (CID 12239) is dibutyl sulfate.
What is the SMILES notation for dibutyl sulfate?
The canonical SMILES for dibutyl sulfate is CCCCOS(=O)(=O)OCCCC.
What is the InChIKey of dibutyl sulfate?
The InChIKey is LMEDOLJKVASKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3.
What are the key properties of dibutyl sulfate?
dibutyl sulfate has a molecular weight of 210.29 g/mol, XLogP of 1.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl sulfate is sourced from PubChem (CID 12239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).