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

C13H17NO5S — CID 78068691

IUPAC[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] methanesulfonate
SMILESCCN1CC(c2ccc(OS(C)(=O)=O)cc2)OCC1=O
InChIInChI=1S/C13H17NO5S/c1-3-14-8-12(18-9-13(14)15)10-4-6-11(7-5-10)19-20(2,16)17/h4-7,12H,3,8-9H2,1-2H3
InChIKeyKPMTVGCUTFVKDL-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.94
Rot. Bonds4

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

[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] methanesulfonate (PubChem CID 78068691) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] methanesulfonate
PubChem CID78068691
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] methanesulfonate
SMILESCCN1CC(c2ccc(OS(C)(=O)=O)cc2)OCC1=O
InChIInChI=1S/C13H17NO5S/c1-3-14-8-12(18-9-13(14)15)10-4-6-11(7-5-10)19-20(2,16)17/h4-7,12H,3,8-9H2,1-2H3
InChIKeyKPMTVGCUTFVKDL-UHFFFAOYSA-N
XLogP0.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.94
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] methanesulfonate?
The IUPAC name of [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] methanesulfonate (CID 78068691) is [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] methanesulfonate?
The canonical SMILES for [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] methanesulfonate is CCN1CC(c2ccc(OS(C)(=O)=O)cc2)OCC1=O.
What is the InChIKey of [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] methanesulfonate?
The InChIKey is KPMTVGCUTFVKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-3-14-8-12(18-9-13(14)15)10-4-6-11(7-5-10)19-20(2,16)17/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of [4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] methanesulfonate?
[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] methanesulfonate has a molecular weight of 299.35 g/mol, XLogP of 0.94, 4 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] methanesulfonate is sourced from PubChem (CID 78068691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).