[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate

C18H19NO5S — CID 78068688

IUPAC[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate
SMILESCCN1CC(c2ccc(OS(=O)(=O)c3ccccc3)cc2)OCC1=O
InChIInChI=1S/C18H19NO5S/c1-2-19-12-17(23-13-18(19)20)14-8-10-15(11-9-14)24-25(21,22)16-6-4-3-5-7-16/h3-11,17H,2,12-13H2,1H3
InChIKeyZSGBTKCROKBTDA-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.37
Rot. Bonds5

About [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate

[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate (PubChem CID 78068688) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate
PubChem CID78068688
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate
SMILESCCN1CC(c2ccc(OS(=O)(=O)c3ccccc3)cc2)OCC1=O
InChIInChI=1S/C18H19NO5S/c1-2-19-12-17(23-13-18(19)20)14-8-10-15(11-9-14)24-25(21,22)16-6-4-3-5-7-16/h3-11,17H,2,12-13H2,1H3
InChIKeyZSGBTKCROKBTDA-UHFFFAOYSA-N
XLogP2.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate 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

[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] methanesulfonate
CID 78068691
(6R)-4-ethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one
CID 67354065
[4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 87367719
[4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate
CID 24754960
[2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate
CID 87700214
(2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate
CID 139968026
phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
CID 87366835
3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid
CID 56598324
ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
CID 87367540
(6R)-4-tert-butyl-6-(4-phenylmethoxyphenyl)morpholin-3-one
CID 67352063
[2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate
CID 87366748
(4-nitrophenyl) (2S)-2-[4-(benzenesulfonyloxy)phenyl]morpholine-4-carboxylate
CID 87367316

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate?
The IUPAC name of [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate (CID 78068688) is [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate is CCN1CC(c2ccc(OS(=O)(=O)c3ccccc3)cc2)OCC1=O.
What is the InChIKey of [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate?
The InChIKey is ZSGBTKCROKBTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-2-19-12-17(23-13-18(19)20)14-8-10-15(11-9-14)24-25(21,22)16-6-4-3-5-7-16/h3-11,17H,2,12-13H2,1H3.
What are the key properties of [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate?
[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate has a molecular weight of 361.42 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate is sourced from PubChem (CID 78068688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).