methyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate

C16H19F3O6S — CID 102427925

IUPACmethyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1OCc1ccccc1
InChIInChI=1S/C16H19F3O6S/c1-23-15(20)12-8-5-9-13(25-26(21,22)16(17,18)19)14(12)24-10-11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyPWKXHXYEZQSDHB-MJBXVCDLSA-N
MW396.38 g/mol
LogP2.78
Rot. Bonds6

About methyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate

methyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate (PubChem CID 102427925) has the molecular formula C16H19F3O6S and a molecular weight of 396.38 g/mol. Its IUPAC name is methyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate
PubChem CID102427925
Molecular FormulaC16H19F3O6S
Molecular Weight396.38 g/mol
Exact Mass396.09
IUPAC Namemethyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1OCc1ccccc1
InChIInChI=1S/C16H19F3O6S/c1-23-15(20)12-8-5-9-13(25-26(21,22)16(17,18)19)14(12)24-10-11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyPWKXHXYEZQSDHB-MJBXVCDLSA-N
XLogP2.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate
CID 135079808
[(3R,4S,5R)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 14759554
[(3R,4R,5R)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 14759555
[(3S,4R,5R)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 14759556
[(3R,4R,5S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 14759557
Benzyl 2-(trifluoromethylsulfonyloxy)octanoate
CID 86117137
dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate
CID 134872919
[(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate
CID 11477293
benzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
CID 10316098
(2R)-2-(Trifluoromethylsulfonyloxy)-3-phenylpropanoic acid benzyl ester
CID 10430339
(alphaR)-alpha-(Trifluoromethylsulfonyloxy)cyclohexanepropionic acid benzyl ester
CID 10596786
benzyl 2-(R)-trifluoromethanesulfonyloxy-4-methylpentanoate
CID 11725660

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate (CID 102427925) is methyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate?
The InChIKey is PWKXHXYEZQSDHB-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H19F3O6S/c1-23-15(20)12-8-5-9-13(25-26(21,22)16(17,18)19)14(12)24-10-11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-10H2,1H3/t12-,13+,14-/m0/s1.
What are the key properties of methyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate?
methyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate has a molecular weight of 396.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 102427925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).