1-(4-methylsulfonylphenoxy)-4-nitrobenzene

C13H11NO5S — CID 514874

IUPAC1-(4-methylsulfonylphenoxy)-4-nitrobenzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H11NO5S/c1-20(17,18)13-8-6-12(7-9-13)19-11-4-2-10(3-5-11)14(15)16/h2-9H,1H3
InChIKeyGQDMKXWXQJKEAD-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.79
Rot. Bonds4

About 1-(4-methylsulfonylphenoxy)-4-nitrobenzene

1-(4-methylsulfonylphenoxy)-4-nitrobenzene (PubChem CID 514874) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenoxy)-4-nitrobenzene.

Molecular Properties

Compound Name1-(4-methylsulfonylphenoxy)-4-nitrobenzene
PubChem CID514874
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name1-(4-methylsulfonylphenoxy)-4-nitrobenzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H11NO5S/c1-20(17,18)13-8-6-12(7-9-13)19-11-4-2-10(3-5-11)14(15)16/h2-9H,1H3
InChIKeyGQDMKXWXQJKEAD-UHFFFAOYSA-N
XLogP2.79
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-methylsulfonylphenoxy)-4-nitrobenzene?
The IUPAC name of 1-(4-methylsulfonylphenoxy)-4-nitrobenzene (CID 514874) is 1-(4-methylsulfonylphenoxy)-4-nitrobenzene.
What is the SMILES notation for 1-(4-methylsulfonylphenoxy)-4-nitrobenzene?
The canonical SMILES for 1-(4-methylsulfonylphenoxy)-4-nitrobenzene is CS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenoxy)-4-nitrobenzene?
The InChIKey is GQDMKXWXQJKEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-20(17,18)13-8-6-12(7-9-13)19-11-4-2-10(3-5-11)14(15)16/h2-9H,1H3.
What are the key properties of 1-(4-methylsulfonylphenoxy)-4-nitrobenzene?
1-(4-methylsulfonylphenoxy)-4-nitrobenzene has a molecular weight of 293.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenoxy)-4-nitrobenzene is sourced from PubChem (CID 514874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).