benzyl 2-(trifluoromethylsulfonyloxy)octanoate

C16H21F3O5S — CID 86117137

IUPACbenzyl 2-(trifluoromethylsulfonyloxy)octanoate
SMILESCCCCCCC(OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21F3O5S/c1-2-3-4-8-11-14(24-25(21,22)16(17,18)19)15(20)23-12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3
InChIKeyPOKMUIZVJGBKOO-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.93
Rot. Bonds10

About benzyl 2-(trifluoromethylsulfonyloxy)octanoate

benzyl 2-(trifluoromethylsulfonyloxy)octanoate (PubChem CID 86117137) has the molecular formula C16H21F3O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is benzyl 2-(trifluoromethylsulfonyloxy)octanoate.

Molecular Properties

Compound Namebenzyl 2-(trifluoromethylsulfonyloxy)octanoate
PubChem CID86117137
Molecular FormulaC16H21F3O5S
Molecular Weight382.40 g/mol
Exact Mass382.11
IUPAC Namebenzyl 2-(trifluoromethylsulfonyloxy)octanoate
SMILESCCCCCCC(OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21F3O5S/c1-2-3-4-8-11-14(24-25(21,22)16(17,18)19)15(20)23-12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3
InChIKeyPOKMUIZVJGBKOO-UHFFFAOYSA-N
XLogP3.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.93
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 benzyl 2-(trifluoromethylsulfonyloxy)octanoate?
The IUPAC name of benzyl 2-(trifluoromethylsulfonyloxy)octanoate (CID 86117137) is benzyl 2-(trifluoromethylsulfonyloxy)octanoate.
What is the SMILES notation for benzyl 2-(trifluoromethylsulfonyloxy)octanoate?
The canonical SMILES for benzyl 2-(trifluoromethylsulfonyloxy)octanoate is CCCCCCC(OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(trifluoromethylsulfonyloxy)octanoate?
The InChIKey is POKMUIZVJGBKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O5S/c1-2-3-4-8-11-14(24-25(21,22)16(17,18)19)15(20)23-12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3.
What are the key properties of benzyl 2-(trifluoromethylsulfonyloxy)octanoate?
benzyl 2-(trifluoromethylsulfonyloxy)octanoate has a molecular weight of 382.40 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(trifluoromethylsulfonyloxy)octanoate is sourced from PubChem (CID 86117137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).