2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile

C14H10N2O5S — CID 514856

IUPAC2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile
SMILESCS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C14H10N2O5S/c1-22(19,20)13-5-3-12(4-6-13)21-14-7-2-11(16(17)18)8-10(14)9-15/h2-8H,1H3
InChIKeyQECMNWRMFRQXCB-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.66
Rot. Bonds4

About 2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile

2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile (PubChem CID 514856) has the molecular formula C14H10N2O5S and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile
PubChem CID514856
Molecular FormulaC14H10N2O5S
Molecular Weight318.31 g/mol
Exact Mass318.03
IUPAC Name2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile
SMILESCS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C14H10N2O5S/c1-22(19,20)13-5-3-12(4-6-13)21-14-7-2-11(16(17)18)8-10(14)9-15/h2-8H,1H3
InChIKeyQECMNWRMFRQXCB-UHFFFAOYSA-N
XLogP2.66
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.66
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 2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile (CID 514856) is 2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile is CS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile?
The InChIKey is QECMNWRMFRQXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5S/c1-22(19,20)13-5-3-12(4-6-13)21-14-7-2-11(16(17)18)8-10(14)9-15/h2-8H,1H3.
What are the key properties of 2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile?
2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile has a molecular weight of 318.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile is sourced from PubChem (CID 514856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).