[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'}

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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).