butyl fluoro sulfate

C4H9FO4S — CID 21270597

IUPACbutyl fluoro sulfate
SMILESCCCCOS(=O)(=O)OF
InChIInChI=1S/C4H9FO4S/c1-2-3-4-8-10(6,7)9-5/h2-4H2,1H3
InChIKeyJEMXQIJJCPZQOC-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.95
Rot. Bonds5

About butyl fluoro sulfate

butyl fluoro sulfate (PubChem CID 21270597) has the molecular formula C4H9FO4S and a molecular weight of 172.18 g/mol. Its IUPAC name is butyl fluoro sulfate.

Molecular Properties

Compound Namebutyl fluoro sulfate
PubChem CID21270597
Molecular FormulaC4H9FO4S
Molecular Weight172.18 g/mol
Exact Mass172.02
IUPAC Namebutyl fluoro sulfate
SMILESCCCCOS(=O)(=O)OF
InChIInChI=1S/C4H9FO4S/c1-2-3-4-8-10(6,7)9-5/h2-4H2,1H3
InChIKeyJEMXQIJJCPZQOC-UHFFFAOYSA-N
XLogP0.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.95
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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Frequently Asked Questions

What is the IUPAC name of butyl fluoro sulfate?
The IUPAC name of butyl fluoro sulfate (CID 21270597) is butyl fluoro sulfate.
What is the SMILES notation for butyl fluoro sulfate?
The canonical SMILES for butyl fluoro sulfate is CCCCOS(=O)(=O)OF.
What is the InChIKey of butyl fluoro sulfate?
The InChIKey is JEMXQIJJCPZQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9FO4S/c1-2-3-4-8-10(6,7)9-5/h2-4H2,1H3.
What are the key properties of butyl fluoro sulfate?
butyl fluoro sulfate has a molecular weight of 172.18 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl fluoro sulfate is sourced from PubChem (CID 21270597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).