ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate

C20H23NO6S — CID 87367540

IUPACethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
SMILESCCOC(=O)N1CCO[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C1
InChIInChI=1S/C20H23NO6S/c1-3-25-20(22)21-12-13-26-19(14-21)16-6-8-17(9-7-16)27-28(23,24)18-10-4-15(2)5-11-18/h4-11,19H,3,12-14H2,1-2H3/t19-/m1/s1
InChIKeyKOAFCGQKQHGYRT-LJQANCHMSA-N
MW405.47 g/mol
LogP3.29
Rot. Bonds5

About ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate

ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate (PubChem CID 87367540) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
PubChem CID87367540
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Nameethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
SMILESCCOC(=O)N1CCO[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C1
InChIInChI=1S/C20H23NO6S/c1-3-25-20(22)21-12-13-26-19(14-21)16-6-8-17(9-7-16)27-28(23,24)18-10-4-15(2)5-11-18/h4-11,19H,3,12-14H2,1-2H3/t19-/m1/s1
InChIKeyKOAFCGQKQHGYRT-LJQANCHMSA-N
XLogP3.29
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.29
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

phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
CID 87366835
[4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 87367788
ethyl 2-(4-propan-2-ylphenyl)morpholine-4-carboxylate
CID 110364133
(4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate
CID 87367316
(4-ethoxyphenyl)-[2-(4-methylphenyl)morpholin-4-yl]methanone
CID 121134773
[4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 87367870
1-[2-(4-ethylphenyl)morpholin-4-yl]-2-(4-methylphenoxy)ethanone
CID 110364025
2-(4-tert-butylphenoxy)-1-[2-(4-methylphenyl)morpholin-4-yl]ethanone
CID 121134838
ethyl 2-(2-methylphenyl)morpholine-4-carboxylate
CID 71684137
2-(4-methylphenyl)-4-(4-methylphenyl)sulfonylmorpholine
CID 110326567
(2-methoxyphenyl)-[2-(4-methylphenyl)morpholin-4-yl]methanone
CID 110326509
ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate
CID 2277228

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate?
The IUPAC name of ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate (CID 87367540) is ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate.
What is the SMILES notation for ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate?
The canonical SMILES for ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate is CCOC(=O)N1CCO[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C1.
What is the InChIKey of ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate?
The InChIKey is KOAFCGQKQHGYRT-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-3-25-20(22)21-12-13-26-19(14-21)16-6-8-17(9-7-16)27-28(23,24)18-10-4-15(2)5-11-18/h4-11,19H,3,12-14H2,1-2H3/t19-/m1/s1.
What are the key properties of ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate?
ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate is sourced from PubChem (CID 87367540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).