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

C22H26O6S — CID 138968168

IUPACethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](c2ccccc2)O1
InChIInChI=1S/C22H26O6S/c1-3-26-22(23)15-18-13-19(14-21(27-18)17-7-5-4-6-8-17)28-29(24,25)20-11-9-16(2)10-12-20/h4-12,18-19,21H,3,13-15H2,1-2H3/t18-,19-,21+/m1/s1
InChIKeyQTKNUTCHMBYWCT-SBHAEUEKSA-N
MW418.51 g/mol
LogP3.94
Rot. Bonds7

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

ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate (PubChem CID 138968168) has the molecular formula C22H26O6S and a molecular weight of 418.51 g/mol. Its IUPAC name is ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate
PubChem CID138968168
Molecular FormulaC22H26O6S
Molecular Weight418.51 g/mol
Exact Mass418.15
IUPAC Nameethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](c2ccccc2)O1
InChIInChI=1S/C22H26O6S/c1-3-26-22(23)15-18-13-19(14-21(27-18)17-7-5-4-6-8-17)28-29(24,25)20-11-9-16(2)10-12-20/h4-12,18-19,21H,3,13-15H2,1-2H3/t18-,19-,21+/m1/s1
InChIKeyQTKNUTCHMBYWCT-SBHAEUEKSA-N
XLogP3.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968304
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
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
3-Benzyl-5,5-dimethyl-2,4-dioxo-6-phenyl-tetrahydro-pyran-3-carboxylic acid methyl ester
CID 583272
methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate
CID 11104176
4-(Benzenesulfonyl)-6-phenyloxan-2-one
CID 14056125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate (CID 138968168) is ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate is CCOC(=O)C[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](c2ccccc2)O1.
What is the InChIKey of ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate?
The InChIKey is QTKNUTCHMBYWCT-SBHAEUEKSA-N. The full InChI is InChI=1S/C22H26O6S/c1-3-26-22(23)15-18-13-19(14-21(27-18)17-7-5-4-6-8-17)28-29(24,25)20-11-9-16(2)10-12-20/h4-12,18-19,21H,3,13-15H2,1-2H3/t18-,19-,21+/m1/s1.
What are the key properties of ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate?
ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate has a molecular weight of 418.51 g/mol, XLogP of 3.94, 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-phenyloxan-2-yl]acetate is sourced from PubChem (CID 138968168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).