tert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate

C12H19F3O5S — CID 18999681

IUPACtert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(COS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C12H19F3O5S/c1-10(2,3)20-9(16)11(6-4-5-7-11)8-19-21(17,18)12(13,14)15/h4-8H2,1-3H3
InChIKeyKEDAOMSXDXQHAE-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate

tert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate (PubChem CID 18999681) has the molecular formula C12H19F3O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is tert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate
PubChem CID18999681
Molecular FormulaC12H19F3O5S
Molecular Weight332.34 g/mol
Exact Mass332.09
IUPAC Nametert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(COS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C12H19F3O5S/c1-10(2,3)20-9(16)11(6-4-5-7-11)8-19-21(17,18)12(13,14)15/h4-8H2,1-3H3
InChIKeyKEDAOMSXDXQHAE-UHFFFAOYSA-N
XLogP2.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate?
The IUPAC name of tert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate (CID 18999681) is tert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate is CC(C)(C)OC(=O)C1(COS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of tert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate?
The InChIKey is KEDAOMSXDXQHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O5S/c1-10(2,3)20-9(16)11(6-4-5-7-11)8-19-21(17,18)12(13,14)15/h4-8H2,1-3H3.
What are the key properties of tert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate?
tert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate has a molecular weight of 332.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 18999681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).