tert-butyl 2-fluoroethanesulfonate

C6H13FO3S — CID 87624977

IUPACtert-butyl 2-fluoroethanesulfonate
SMILESCC(C)(C)OS(=O)(=O)CCF
InChIInChI=1S/C6H13FO3S/c1-6(2,3)10-11(8,9)5-4-7/h4-5H2,1-3H3
InChIKeyXJVCXUZOEJJYAK-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.10
Rot. Bonds3

About tert-butyl 2-fluoroethanesulfonate

tert-butyl 2-fluoroethanesulfonate (PubChem CID 87624977) has the molecular formula C6H13FO3S and a molecular weight of 184.23 g/mol. Its IUPAC name is tert-butyl 2-fluoroethanesulfonate.

Molecular Properties

Compound Nametert-butyl 2-fluoroethanesulfonate
PubChem CID87624977
Molecular FormulaC6H13FO3S
Molecular Weight184.23 g/mol
Exact Mass184.06
IUPAC Nametert-butyl 2-fluoroethanesulfonate
SMILESCC(C)(C)OS(=O)(=O)CCF
InChIInChI=1S/C6H13FO3S/c1-6(2,3)10-11(8,9)5-4-7/h4-5H2,1-3H3
InChIKeyXJVCXUZOEJJYAK-UHFFFAOYSA-N
XLogP1.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoroethanesulfonate?
The IUPAC name of tert-butyl 2-fluoroethanesulfonate (CID 87624977) is tert-butyl 2-fluoroethanesulfonate.
What is the SMILES notation for tert-butyl 2-fluoroethanesulfonate?
The canonical SMILES for tert-butyl 2-fluoroethanesulfonate is CC(C)(C)OS(=O)(=O)CCF.
What is the InChIKey of tert-butyl 2-fluoroethanesulfonate?
The InChIKey is XJVCXUZOEJJYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO3S/c1-6(2,3)10-11(8,9)5-4-7/h4-5H2,1-3H3.
What are the key properties of tert-butyl 2-fluoroethanesulfonate?
tert-butyl 2-fluoroethanesulfonate has a molecular weight of 184.23 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoroethanesulfonate is sourced from PubChem (CID 87624977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).