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

C24H23NO6S — CID 87366835

IUPACphenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([C@H]3CN(C(=O)Oc4ccccc4)CCO3)cc2)cc1
InChIInChI=1S/C24H23NO6S/c1-18-7-13-22(14-8-18)32(27,28)31-21-11-9-19(10-12-21)23-17-25(15-16-29-23)24(26)30-20-5-3-2-4-6-20/h2-14,23H,15-17H2,1H3/t23-/m1/s1
InChIKeyVLVNEZMNBIKTNK-HSZRJFAPSA-N
MW453.52 g/mol
LogP4.34
Rot. Bonds5

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

phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate (PubChem CID 87366835) has the molecular formula C24H23NO6S and a molecular weight of 453.52 g/mol. Its IUPAC name is phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namephenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
PubChem CID87366835
Molecular FormulaC24H23NO6S
Molecular Weight453.52 g/mol
Exact Mass453.12
IUPAC Namephenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([C@H]3CN(C(=O)Oc4ccccc4)CCO3)cc2)cc1
InChIInChI=1S/C24H23NO6S/c1-18-7-13-22(14-8-18)32(27,28)31-21-11-9-19(10-12-21)23-17-25(15-16-29-23)24(26)30-20-5-3-2-4-6-20/h2-14,23H,15-17H2,1H3/t23-/m1/s1
InChIKeyVLVNEZMNBIKTNK-HSZRJFAPSA-N
XLogP4.34
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.34
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 (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
CID 87367540
(4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate
CID 87367316
[4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 87367788
(2-methoxyphenyl)-[2-(4-methylphenyl)morpholin-4-yl]methanone
CID 110326509
[4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 87367719
[4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 87367870
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
2-(4-methylphenoxy)-N-[4-oxo-4-(2-phenylmorpholin-4-yl)butyl]acetamide
CID 16894912
(4-methylphenyl)-[2-[(2R)-2-phenylmorpholine-4-carbonyl]phenyl]methanone
CID 35271482
[2-(4-methylphenyl)morpholin-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121134814
(4-ethoxyphenyl)-[2-(4-methylphenyl)morpholin-4-yl]methanone
CID 121134773
phenyl 2-(hydroxymethyl)morpholine-4-carboxylate
CID 81218922

Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate?
The IUPAC name of phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate (CID 87366835) is phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate.
What is the SMILES notation for phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate?
The canonical SMILES for phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate is Cc1ccc(S(=O)(=O)Oc2ccc([C@H]3CN(C(=O)Oc4ccccc4)CCO3)cc2)cc1.
What is the InChIKey of phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate?
The InChIKey is VLVNEZMNBIKTNK-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H23NO6S/c1-18-7-13-22(14-8-18)32(27,28)31-21-11-9-19(10-12-21)23-17-25(15-16-29-23)24(26)30-20-5-3-2-4-6-20/h2-14,23H,15-17H2,1H3/t23-/m1/s1.
What are the key properties of phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate?
phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate is sourced from PubChem (CID 87366835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).