1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene

C26H20N2O8S — CID 6481348

IUPAC1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene
SMILESO=[N+]([O-])c1ccc(COc2ccc(S(=O)(=O)c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C26H20N2O8S/c29-27(30)21-5-1-19(2-6-21)17-35-23-9-13-25(14-10-23)37(33,34)26-15-11-24(12-16-26)36-18-20-3-7-22(8-4-20)28(31)32/h1-16H,17-18H2
InChIKeyFPUDUHPIJMCJAA-UHFFFAOYSA-N
MW520.52 g/mol
LogP5.49
Rot. Bonds10

About 1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene

1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene (PubChem CID 6481348) has the molecular formula C26H20N2O8S and a molecular weight of 520.52 g/mol. Its IUPAC name is 1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene
PubChem CID6481348
Molecular FormulaC26H20N2O8S
Molecular Weight520.52 g/mol
Exact Mass520.09
IUPAC Name1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene
SMILESO=[N+]([O-])c1ccc(COc2ccc(S(=O)(=O)c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C26H20N2O8S/c29-27(30)21-5-1-19(2-6-21)17-35-23-9-13-25(14-10-23)37(33,34)26-15-11-24(12-16-26)36-18-20-3-7-22(8-4-20)28(31)32/h1-16H,17-18H2
InChIKeyFPUDUHPIJMCJAA-UHFFFAOYSA-N
XLogP5.49
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene?
The IUPAC name of 1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene (CID 6481348) is 1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene.
What is the SMILES notation for 1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene?
The canonical SMILES for 1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene is O=[N+]([O-])c1ccc(COc2ccc(S(=O)(=O)c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1.
What is the InChIKey of 1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene?
The InChIKey is FPUDUHPIJMCJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O8S/c29-27(30)21-5-1-19(2-6-21)17-35-23-9-13-25(14-10-23)37(33,34)26-15-11-24(12-16-26)36-18-20-3-7-22(8-4-20)28(31)32/h1-16H,17-18H2.
What are the key properties of 1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene?
1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene has a molecular weight of 520.52 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene is sourced from PubChem (CID 6481348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).