(4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate

C23H20N2O8S — CID 87367316

IUPAC(4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCO[C@@H](c2ccc(OS(=O)(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C23H20N2O8S/c26-23(32-19-12-8-18(9-13-19)25(27)28)24-14-15-31-22(16-24)17-6-10-20(11-7-17)33-34(29,30)21-4-2-1-3-5-21/h1-13,22H,14-16H2/t22-/m1/s1
InChIKeyVWFZVZGEEXJMKW-JOCHJYFZSA-N
MW484.49 g/mol
LogP3.93
Rot. Bonds6

About (4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate

(4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate (PubChem CID 87367316) has the molecular formula C23H20N2O8S and a molecular weight of 484.49 g/mol. Its IUPAC name is (4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate
PubChem CID87367316
Molecular FormulaC23H20N2O8S
Molecular Weight484.49 g/mol
Exact Mass484.09
IUPAC Name(4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCO[C@@H](c2ccc(OS(=O)(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C23H20N2O8S/c26-23(32-19-12-8-18(9-13-19)25(27)28)24-14-15-31-22(16-24)17-6-10-20(11-7-17)33-34(29,30)21-4-2-1-3-5-21/h1-13,22H,14-16H2/t22-/m1/s1
InChIKeyVWFZVZGEEXJMKW-JOCHJYFZSA-N
XLogP3.93
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate
CID 67354450
ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
CID 87367540
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
(4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate
CID 175471409
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
(2S)-N-(3-nitrophenyl)-2-phenylmorpholine-4-carboxamide
CID 32840083
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 31188132
(4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate
CID 158325102
[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate
CID 78068688

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate?
The IUPAC name of (4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate (CID 87367316) is (4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCO[C@@H](c2ccc(OS(=O)(=O)c3ccccc3)cc2)C1.
What is the InChIKey of (4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate?
The InChIKey is VWFZVZGEEXJMKW-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H20N2O8S/c26-23(32-19-12-8-18(9-13-19)25(27)28)24-14-15-31-22(16-24)17-6-10-20(11-7-17)33-34(29,30)21-4-2-1-3-5-21/h1-13,22H,14-16H2/t22-/m1/s1.
What are the key properties of (4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate?
(4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate has a molecular weight of 484.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 87367316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).