4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde

C26H16N2O10S — CID 102430144

IUPAC4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde
SMILESO=Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C=O)cc4)c([N+](=O)[O-])c3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H16N2O10S/c29-15-17-1-5-19(6-2-17)37-25-11-9-21(13-23(25)27(31)32)39(35,36)22-10-12-26(24(14-22)28(33)34)38-20-7-3-18(16-30)4-8-20/h1-16H
InChIKeyGMCKEUAAIOAYMS-UHFFFAOYSA-N
MW548.49 g/mol
LogP5.55
Rot. Bonds10

About 4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde

4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde (PubChem CID 102430144) has the molecular formula C26H16N2O10S and a molecular weight of 548.49 g/mol. Its IUPAC name is 4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde.

Molecular Properties

Compound Name4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde
PubChem CID102430144
Molecular FormulaC26H16N2O10S
Molecular Weight548.49 g/mol
Exact Mass548.05
IUPAC Name4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde
SMILESO=Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C=O)cc4)c([N+](=O)[O-])c3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H16N2O10S/c29-15-17-1-5-19(6-2-17)37-25-11-9-21(13-23(25)27(31)32)39(35,36)22-10-12-26(24(14-22)28(33)34)38-20-7-3-18(16-30)4-8-20/h1-16H
InChIKeyGMCKEUAAIOAYMS-UHFFFAOYSA-N
XLogP5.55
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
4-nitro-3-(4-nitrophenoxy)benzaldehyde
CID 133447393
4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde
CID 83140133
4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde
CID 9281846
4-(4-chloro-3-fluorophenoxy)-3-nitrobenzaldehyde
CID 82716350
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479
4-(2,4-dimethyl-6-nitrophenoxy)benzaldehyde
CID 62099520
4-(2-methyl-5-nitrophenoxy)benzaldehyde
CID 54915397
4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 2779971
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde
CID 28951798

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde?
The IUPAC name of 4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde (CID 102430144) is 4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde.
What is the SMILES notation for 4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde?
The canonical SMILES for 4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde is O=Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C=O)cc4)c([N+](=O)[O-])c3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde?
The InChIKey is GMCKEUAAIOAYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O10S/c29-15-17-1-5-19(6-2-17)37-25-11-9-21(13-23(25)27(31)32)39(35,36)22-10-12-26(24(14-22)28(33)34)38-20-7-3-18(16-30)4-8-20/h1-16H.
What are the key properties of 4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde?
4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde has a molecular weight of 548.49 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde is sourced from PubChem (CID 102430144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).