4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine

C13H18N2O6S — CID 4793305

IUPAC4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine
SMILESCCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O6S/c1-2-7-21-13-4-3-11(10-12(13)15(16)17)22(18,19)14-5-8-20-9-6-14/h3-4,10H,2,5-9H2,1H3
InChIKeyKXAYZAIEUONHJL-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.40
Rot. Bonds6

About 4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine

4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine (PubChem CID 4793305) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is 4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine.

Molecular Properties

Compound Name4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine
PubChem CID4793305
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Name4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine
SMILESCCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O6S/c1-2-7-21-13-4-3-11(10-12(13)15(16)17)22(18,19)14-5-8-20-9-6-14/h3-4,10H,2,5-9H2,1H3
InChIKeyKXAYZAIEUONHJL-UHFFFAOYSA-N
XLogP1.40
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.40
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-(3-nitro-4-propoxyphenyl)sulfonylmorpholine?
The IUPAC name of 4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine (CID 4793305) is 4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine.
What is the SMILES notation for 4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine?
The canonical SMILES for 4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine is CCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine?
The InChIKey is KXAYZAIEUONHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-2-7-21-13-4-3-11(10-12(13)15(16)17)22(18,19)14-5-8-20-9-6-14/h3-4,10H,2,5-9H2,1H3.
What are the key properties of 4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine?
4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine has a molecular weight of 330.36 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-4-propoxyphenyl)sulfonylmorpholine is sourced from PubChem (CID 4793305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).