ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate

C22H25FO6S — CID 138968304

IUPACethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](c2ccc(F)cc2)O1
InChIInChI=1S/C22H25FO6S/c1-3-27-22(24)14-18-12-19(13-21(28-18)16-6-8-17(23)9-7-16)29-30(25,26)20-10-4-15(2)5-11-20/h4-11,18-19,21H,3,12-14H2,1-2H3/t18-,19-,21+/m1/s1
InChIKeyIXUSGZWEQWKWDE-SBHAEUEKSA-N
MW436.50 g/mol
LogP4.08
Rot. Bonds7

About ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate

ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate (PubChem CID 138968304) has the molecular formula C22H25FO6S and a molecular weight of 436.50 g/mol. Its IUPAC name is ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
PubChem CID138968304
Molecular FormulaC22H25FO6S
Molecular Weight436.50 g/mol
Exact Mass436.14
IUPAC Nameethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](c2ccc(F)cc2)O1
InChIInChI=1S/C22H25FO6S/c1-3-27-22(24)14-18-12-19(13-21(28-18)16-6-8-17(23)9-7-16)29-30(25,26)20-10-4-15(2)5-11-20/h4-11,18-19,21H,3,12-14H2,1-2H3/t18-,19-,21+/m1/s1
InChIKeyIXUSGZWEQWKWDE-SBHAEUEKSA-N
XLogP4.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.08
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)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate
CID 138968371
5-Tosyloxy-pentanecarboxylic acid benzyl ester
CID 88052114
Methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate
CID 87565143
methyl (3R)-3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate
CID 87565144
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 (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
Octan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate
CID 175173412
(1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134911745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate (CID 138968304) is ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate is CCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](c2ccc(F)cc2)O1.
What is the InChIKey of ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
The InChIKey is IXUSGZWEQWKWDE-SBHAEUEKSA-N. The full InChI is InChI=1S/C22H25FO6S/c1-3-27-22(24)14-18-12-19(13-21(28-18)16-6-8-17(23)9-7-16)29-30(25,26)20-10-4-15(2)5-11-20/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)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate?
ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate has a molecular weight of 436.50 g/mol, XLogP of 4.08, 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)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate is sourced from PubChem (CID 138968304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).