tert-butyl 3-fluoropropane-1-sulfonate

C7H15FO3S — CID 174368581

IUPACtert-butyl 3-fluoropropane-1-sulfonate
SMILESCC(C)(C)OS(=O)(=O)CCCF
InChIInChI=1S/C7H15FO3S/c1-7(2,3)11-12(9,10)6-4-5-8/h4-6H2,1-3H3
InChIKeyDMJLRZBZDBHQMS-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.49
Rot. Bonds4

About tert-butyl 3-fluoropropane-1-sulfonate

tert-butyl 3-fluoropropane-1-sulfonate (PubChem CID 174368581) has the molecular formula C7H15FO3S and a molecular weight of 198.26 g/mol. Its IUPAC name is tert-butyl 3-fluoropropane-1-sulfonate.

Molecular Properties

Compound Nametert-butyl 3-fluoropropane-1-sulfonate
PubChem CID174368581
Molecular FormulaC7H15FO3S
Molecular Weight198.26 g/mol
Exact Mass198.07
IUPAC Nametert-butyl 3-fluoropropane-1-sulfonate
SMILESCC(C)(C)OS(=O)(=O)CCCF
InChIInChI=1S/C7H15FO3S/c1-7(2,3)11-12(9,10)6-4-5-8/h4-6H2,1-3H3
InChIKeyDMJLRZBZDBHQMS-UHFFFAOYSA-N
XLogP1.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.49
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 3-fluoropropane-1-sulfonate?
The IUPAC name of tert-butyl 3-fluoropropane-1-sulfonate (CID 174368581) is tert-butyl 3-fluoropropane-1-sulfonate.
What is the SMILES notation for tert-butyl 3-fluoropropane-1-sulfonate?
The canonical SMILES for tert-butyl 3-fluoropropane-1-sulfonate is CC(C)(C)OS(=O)(=O)CCCF.
What is the InChIKey of tert-butyl 3-fluoropropane-1-sulfonate?
The InChIKey is DMJLRZBZDBHQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FO3S/c1-7(2,3)11-12(9,10)6-4-5-8/h4-6H2,1-3H3.
What are the key properties of tert-butyl 3-fluoropropane-1-sulfonate?
tert-butyl 3-fluoropropane-1-sulfonate has a molecular weight of 198.26 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoropropane-1-sulfonate is sourced from PubChem (CID 174368581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).