4-(trifluoromethylsulfonyloxy)butyl benzoate

C12H13F3O5S — CID 135072410

IUPAC4-(trifluoromethylsulfonyloxy)butyl benzoate
SMILESO=C(OCCCCOS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3O5S/c13-12(14,15)21(17,18)20-9-5-4-8-19-11(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyNXPRAWFOLCAPIG-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.49
Rot. Bonds7

About 4-(trifluoromethylsulfonyloxy)butyl benzoate

4-(trifluoromethylsulfonyloxy)butyl benzoate (PubChem CID 135072410) has the molecular formula C12H13F3O5S and a molecular weight of 326.29 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyloxy)butyl benzoate.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyloxy)butyl benzoate
PubChem CID135072410
Molecular FormulaC12H13F3O5S
Molecular Weight326.29 g/mol
Exact Mass326.04
IUPAC Name4-(trifluoromethylsulfonyloxy)butyl benzoate
SMILESO=C(OCCCCOS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3O5S/c13-12(14,15)21(17,18)20-9-5-4-8-19-11(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyNXPRAWFOLCAPIG-UHFFFAOYSA-N
XLogP2.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(trifluoromethylsulfonyloxy)butyl benzoate?
The IUPAC name of 4-(trifluoromethylsulfonyloxy)butyl benzoate (CID 135072410) is 4-(trifluoromethylsulfonyloxy)butyl benzoate.
What is the SMILES notation for 4-(trifluoromethylsulfonyloxy)butyl benzoate?
The canonical SMILES for 4-(trifluoromethylsulfonyloxy)butyl benzoate is O=C(OCCCCOS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4-(trifluoromethylsulfonyloxy)butyl benzoate?
The InChIKey is NXPRAWFOLCAPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O5S/c13-12(14,15)21(17,18)20-9-5-4-8-19-11(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 4-(trifluoromethylsulfonyloxy)butyl benzoate?
4-(trifluoromethylsulfonyloxy)butyl benzoate has a molecular weight of 326.29 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyloxy)butyl benzoate is sourced from PubChem (CID 135072410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).