ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate

C23H25F3O6S — CID 138968371

IUPACethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C23H25F3O6S/c1-3-30-22(27)14-18-12-19(32-33(28,29)20-10-4-15(2)5-11-20)13-21(31-18)16-6-8-17(9-7-16)23(24,25)26/h4-11,18-19,21H,3,12-14H2,1-2H3/t18-,19-,21+/m1/s1
InChIKeyZTBAQRCDJOAVHF-SBHAEUEKSA-N
MW486.51 g/mol
LogP4.96
Rot. Bonds7

About ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate

ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate (PubChem CID 138968371) has the molecular formula C23H25F3O6S and a molecular weight of 486.51 g/mol. Its IUPAC name is ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate
PubChem CID138968371
Molecular FormulaC23H25F3O6S
Molecular Weight486.51 g/mol
Exact Mass486.13
IUPAC Nameethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C23H25F3O6S/c1-3-30-22(27)14-18-12-19(32-33(28,29)20-10-4-15(2)5-11-20)13-21(31-18)16-6-8-17(9-7-16)23(24,25)26/h4-11,18-19,21H,3,12-14H2,1-2H3/t18-,19-,21+/m1/s1
InChIKeyZTBAQRCDJOAVHF-SBHAEUEKSA-N
XLogP4.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968304
[3,3-Difluoro-2-(4-methylphenyl)sulfonyloxy-1-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 177849841
1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate
CID 58363783
Ethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate
CID 87451313
benzyl (1S,3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
CID 89414065
trans-benzyl (1R,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
CID 89414066
Benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
CID 89414067
Benzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
CID 123773355
benzyl (1S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
CID 140675526
benzyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
CID 140675527
2,2-Difluoro-3-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate
CID 164747559
ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate
CID 138968168

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate (CID 138968371) is ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate is CCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate?
The InChIKey is ZTBAQRCDJOAVHF-SBHAEUEKSA-N. The full InChI is InChI=1S/C23H25F3O6S/c1-3-30-22(27)14-18-12-19(32-33(28,29)20-10-4-15(2)5-11-20)13-21(31-18)16-6-8-17(9-7-16)23(24,25)26/h4-11,18-19,21H,3,12-14H2,1-2H3/t18-,19-,21+/m1/s1.
What are the key properties of ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate?
ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate has a molecular weight of 486.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate is sourced from PubChem (CID 138968371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).