2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane

C11H23FO3S2 — CID 134926547

IUPAC2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane
SMILESCC(C)(C)C1C(C(C)(C)C)S1(C)OS(=O)(=O)F
InChIInChI=1S/C11H23FO3S2/c1-10(2,3)8-9(11(4,5)6)16(8,7)15-17(12,13)14/h8-9H,1-7H3
InChIKeyPHHDIOZVADRTEU-UHFFFAOYSA-N
MW286.43 g/mol
LogP3.41
Rot. Bonds2

About 2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane

2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane (PubChem CID 134926547) has the molecular formula C11H23FO3S2 and a molecular weight of 286.43 g/mol. Its IUPAC name is 2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane.

Molecular Properties

Compound Name2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane
PubChem CID134926547
Molecular FormulaC11H23FO3S2
Molecular Weight286.43 g/mol
Exact Mass286.11
IUPAC Name2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane
SMILESCC(C)(C)C1C(C(C)(C)C)S1(C)OS(=O)(=O)F
InChIInChI=1S/C11H23FO3S2/c1-10(2,3)8-9(11(4,5)6)16(8,7)15-17(12,13)14/h8-9H,1-7H3
InChIKeyPHHDIOZVADRTEU-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane?
The IUPAC name of 2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane (CID 134926547) is 2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane.
What is the SMILES notation for 2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane?
The canonical SMILES for 2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane is CC(C)(C)C1C(C(C)(C)C)S1(C)OS(=O)(=O)F.
What is the InChIKey of 2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane?
The InChIKey is PHHDIOZVADRTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23FO3S2/c1-10(2,3)8-9(11(4,5)6)16(8,7)15-17(12,13)14/h8-9H,1-7H3.
What are the key properties of 2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane?
2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane has a molecular weight of 286.43 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane is sourced from PubChem (CID 134926547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).