butyl prop-2-enyl sulfate

C7H14O4S — CID 18317149

IUPACbutyl prop-2-enyl sulfate
SMILESC=CCOS(=O)(=O)OCCCC
InChIInChI=1S/C7H14O4S/c1-3-5-7-11-12(8,9)10-6-4-2/h4H,2-3,5-7H2,1H3
InChIKeyAWUVSBYHRSHOAY-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.25
Rot. Bonds7

About butyl prop-2-enyl sulfate

butyl prop-2-enyl sulfate (PubChem CID 18317149) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is butyl prop-2-enyl sulfate.

Molecular Properties

Compound Namebutyl prop-2-enyl sulfate
PubChem CID18317149
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Namebutyl prop-2-enyl sulfate
SMILESC=CCOS(=O)(=O)OCCCC
InChIInChI=1S/C7H14O4S/c1-3-5-7-11-12(8,9)10-6-4-2/h4H,2-3,5-7H2,1H3
InChIKeyAWUVSBYHRSHOAY-UHFFFAOYSA-N
XLogP1.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enyl sulfate?
The IUPAC name of butyl prop-2-enyl sulfate (CID 18317149) is butyl prop-2-enyl sulfate.
What is the SMILES notation for butyl prop-2-enyl sulfate?
The canonical SMILES for butyl prop-2-enyl sulfate is C=CCOS(=O)(=O)OCCCC.
What is the InChIKey of butyl prop-2-enyl sulfate?
The InChIKey is AWUVSBYHRSHOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-3-5-7-11-12(8,9)10-6-4-2/h4H,2-3,5-7H2,1H3.
What are the key properties of butyl prop-2-enyl sulfate?
butyl prop-2-enyl sulfate has a molecular weight of 194.25 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enyl sulfate is sourced from PubChem (CID 18317149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).