8-(trifluoromethylsulfonyloxy)octyl benzoate

C16H21F3O5S — CID 101111021

IUPAC8-(trifluoromethylsulfonyloxy)octyl benzoate
SMILESO=C(OCCCCCCCCOS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H21F3O5S/c17-16(18,19)25(21,22)24-13-9-4-2-1-3-8-12-23-15(20)14-10-6-5-7-11-14/h5-7,10-11H,1-4,8-9,12-13H2
InChIKeyWYQRFMSTUBBWPL-UHFFFAOYSA-N
MW382.40 g/mol
LogP4.05
Rot. Bonds11

About 8-(trifluoromethylsulfonyloxy)octyl benzoate

8-(trifluoromethylsulfonyloxy)octyl benzoate (PubChem CID 101111021) has the molecular formula C16H21F3O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is 8-(trifluoromethylsulfonyloxy)octyl benzoate.

Molecular Properties

Compound Name8-(trifluoromethylsulfonyloxy)octyl benzoate
PubChem CID101111021
Molecular FormulaC16H21F3O5S
Molecular Weight382.40 g/mol
Exact Mass382.11
IUPAC Name8-(trifluoromethylsulfonyloxy)octyl benzoate
SMILESO=C(OCCCCCCCCOS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H21F3O5S/c17-16(18,19)25(21,22)24-13-9-4-2-1-3-8-12-23-15(20)14-10-6-5-7-11-14/h5-7,10-11H,1-4,8-9,12-13H2
InChIKeyWYQRFMSTUBBWPL-UHFFFAOYSA-N
XLogP4.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.05
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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Related Compounds

tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate
CID 102361363
5-methylsulfonyloxypentyl benzoate
CID 71445685
5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate
CID 86099446
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
hexyl benzoate
CID 23235
12-chlorododecyl benzoate
CID 89400525
dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)
CID 161352792
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
lithium;hexyl benzoate;iodozinc(1+);chloride
CID 24999073
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829

Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethylsulfonyloxy)octyl benzoate?
The IUPAC name of 8-(trifluoromethylsulfonyloxy)octyl benzoate (CID 101111021) is 8-(trifluoromethylsulfonyloxy)octyl benzoate.
What is the SMILES notation for 8-(trifluoromethylsulfonyloxy)octyl benzoate?
The canonical SMILES for 8-(trifluoromethylsulfonyloxy)octyl benzoate is O=C(OCCCCCCCCOS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 8-(trifluoromethylsulfonyloxy)octyl benzoate?
The InChIKey is WYQRFMSTUBBWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O5S/c17-16(18,19)25(21,22)24-13-9-4-2-1-3-8-12-23-15(20)14-10-6-5-7-11-14/h5-7,10-11H,1-4,8-9,12-13H2.
What are the key properties of 8-(trifluoromethylsulfonyloxy)octyl benzoate?
8-(trifluoromethylsulfonyloxy)octyl benzoate has a molecular weight of 382.40 g/mol, XLogP of 4.05, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trifluoromethylsulfonyloxy)octyl benzoate is sourced from PubChem (CID 101111021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).