4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine

C12H16N2O6S — CID 4689860

IUPAC4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine
SMILESCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-2-20-12-4-3-10(9-11(12)14(15)16)21(17,18)13-5-7-19-8-6-13/h3-4,9H,2,5-8H2,1H3
InChIKeyXLGBZKUEJGMPIE-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.01
Rot. Bonds5

About 4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine

4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine (PubChem CID 4689860) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine.

Molecular Properties

Compound Name4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine
PubChem CID4689860
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine
SMILESCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-2-20-12-4-3-10(9-11(12)14(15)16)21(17,18)13-5-7-19-8-6-13/h3-4,9H,2,5-8H2,1H3
InChIKeyXLGBZKUEJGMPIE-UHFFFAOYSA-N
XLogP1.01
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine?
The IUPAC name of 4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine (CID 4689860) is 4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine.
What is the SMILES notation for 4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine?
The canonical SMILES for 4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine is CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine?
The InChIKey is XLGBZKUEJGMPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-2-20-12-4-3-10(9-11(12)14(15)16)21(17,18)13-5-7-19-8-6-13/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine?
4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine has a molecular weight of 316.34 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-nitrophenyl)sulfonylmorpholine is sourced from PubChem (CID 4689860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).