bis(but-2-enyl) sulfate

C8H14O4S — CID 54196500

IUPACbis(but-2-enyl) sulfate
SMILESCC=CCOS(=O)(=O)OCC=CC
InChIInChI=1S/C8H14O4S/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-6H,7-8H2,1-2H3
InChIKeyPMEGRMIUCIOSDZ-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.42
Rot. Bonds6

About bis(but-2-enyl) sulfate

bis(but-2-enyl) sulfate (PubChem CID 54196500) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is bis(but-2-enyl) sulfate.

Molecular Properties

Compound Namebis(but-2-enyl) sulfate
PubChem CID54196500
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Namebis(but-2-enyl) sulfate
SMILESCC=CCOS(=O)(=O)OCC=CC
InChIInChI=1S/C8H14O4S/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-6H,7-8H2,1-2H3
InChIKeyPMEGRMIUCIOSDZ-UHFFFAOYSA-N
XLogP1.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(but-2-enyl) sulfate?
The IUPAC name of bis(but-2-enyl) sulfate (CID 54196500) is bis(but-2-enyl) sulfate.
What is the SMILES notation for bis(but-2-enyl) sulfate?
The canonical SMILES for bis(but-2-enyl) sulfate is CC=CCOS(=O)(=O)OCC=CC.
What is the InChIKey of bis(but-2-enyl) sulfate?
The InChIKey is PMEGRMIUCIOSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-6H,7-8H2,1-2H3.
What are the key properties of bis(but-2-enyl) sulfate?
bis(but-2-enyl) sulfate has a molecular weight of 206.26 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enyl) sulfate is sourced from PubChem (CID 54196500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).