dibutan-2-yl sulfate

C8H18O4S — CID 54019629

IUPACdibutan-2-yl sulfate
SMILESCCC(C)OS(=O)(=O)OC(C)CC
InChIInChI=1S/C8H18O4S/c1-5-7(3)11-13(9,10)12-8(4)6-2/h7-8H,5-6H2,1-4H3
InChIKeyKYAMUOMYFJTMPP-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.86
Rot. Bonds6

About dibutan-2-yl sulfate

dibutan-2-yl sulfate (PubChem CID 54019629) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is dibutan-2-yl sulfate.

Molecular Properties

Compound Namedibutan-2-yl sulfate
PubChem CID54019629
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Namedibutan-2-yl sulfate
SMILESCCC(C)OS(=O)(=O)OC(C)CC
InChIInChI=1S/C8H18O4S/c1-5-7(3)11-13(9,10)12-8(4)6-2/h7-8H,5-6H2,1-4H3
InChIKeyKYAMUOMYFJTMPP-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl sulfate?
The IUPAC name of dibutan-2-yl sulfate (CID 54019629) is dibutan-2-yl sulfate.
What is the SMILES notation for dibutan-2-yl sulfate?
The canonical SMILES for dibutan-2-yl sulfate is CCC(C)OS(=O)(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl sulfate?
The InChIKey is KYAMUOMYFJTMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-5-7(3)11-13(9,10)12-8(4)6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of dibutan-2-yl sulfate?
dibutan-2-yl sulfate has a molecular weight of 210.29 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl sulfate is sourced from PubChem (CID 54019629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).