benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate

C17H21F3O5S — CID 10596786

IUPACbenzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate
SMILESO=C(OCc1ccccc1)[C@@H](CC1CCCCC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H21F3O5S/c18-17(19,20)26(22,23)25-15(11-13-7-3-1-4-8-13)16(21)24-12-14-9-5-2-6-10-14/h2,5-6,9-10,13,15H,1,3-4,7-8,11-12H2/t15-/m1/s1
InChIKeyFKNCMRCKFKBCKU-OAHLLOKOSA-N
MW394.41 g/mol
LogP3.93
Rot. Bonds7

About benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate

benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate (PubChem CID 10596786) has the molecular formula C17H21F3O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate
PubChem CID10596786
Molecular FormulaC17H21F3O5S
Molecular Weight394.41 g/mol
Exact Mass394.11
IUPAC Namebenzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate
SMILESO=C(OCc1ccccc1)[C@@H](CC1CCCCC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H21F3O5S/c18-17(19,20)26(22,23)25-15(11-13-7-3-1-4-8-13)16(21)24-12-14-9-5-2-6-10-14/h2,5-6,9-10,13,15H,1,3-4,7-8,11-12H2/t15-/m1/s1
InChIKeyFKNCMRCKFKBCKU-OAHLLOKOSA-N
XLogP3.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.93
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 (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate?
The IUPAC name of benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate (CID 10596786) is benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate.
What is the SMILES notation for benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate?
The canonical SMILES for benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate is O=C(OCc1ccccc1)[C@@H](CC1CCCCC1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate?
The InChIKey is FKNCMRCKFKBCKU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21F3O5S/c18-17(19,20)26(22,23)25-15(11-13-7-3-1-4-8-13)16(21)24-12-14-9-5-2-6-10-14/h2,5-6,9-10,13,15H,1,3-4,7-8,11-12H2/t15-/m1/s1.
What are the key properties of benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate?
benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate has a molecular weight of 394.41 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate is sourced from PubChem (CID 10596786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).