benzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate

C16H19F3O5S — CID 86758873

IUPACbenzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate
SMILESO=C(OCc1ccccc1)[C@@H](OS(=O)(=O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C16H19F3O5S/c17-16(18,19)25(21,22)24-14(13-9-5-2-6-10-13)15(20)23-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t14-/m0/s1
InChIKeyUVSKKLILRRMKTK-AWEZNQCLSA-N
MW380.38 g/mol
LogP3.54
Rot. Bonds6

About benzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate

benzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate (PubChem CID 86758873) has the molecular formula C16H19F3O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is benzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate.

Molecular Properties

Compound Namebenzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate
PubChem CID86758873
Molecular FormulaC16H19F3O5S
Molecular Weight380.38 g/mol
Exact Mass380.09
IUPAC Namebenzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate
SMILESO=C(OCc1ccccc1)[C@@H](OS(=O)(=O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C16H19F3O5S/c17-16(18,19)25(21,22)24-14(13-9-5-2-6-10-13)15(20)23-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t14-/m0/s1
InChIKeyUVSKKLILRRMKTK-AWEZNQCLSA-N
XLogP3.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.54
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 benzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate?
The IUPAC name of benzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate (CID 86758873) is benzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate.
What is the SMILES notation for benzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate?
The canonical SMILES for benzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate is O=C(OCc1ccccc1)[C@@H](OS(=O)(=O)C(F)(F)F)C1CCCCC1.
What is the InChIKey of benzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate?
The InChIKey is UVSKKLILRRMKTK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19F3O5S/c17-16(18,19)25(21,22)24-14(13-9-5-2-6-10-13)15(20)23-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate?
benzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate has a molecular weight of 380.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate is sourced from PubChem (CID 86758873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).