3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C23H22N2O6S — CID 5350421

IUPAC3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C23H22N2O6S/c1-16-6-9-20(10-7-16)32(28,29)25-24-14-17-8-11-21(22(13-17)30-2)31-15-18-4-3-5-19(12-18)23(26)27/h3-14,25H,15H2,1-2H3,(H,26,27)/b24-14+
InChIKeyUAVYLFQZLLLTHO-ZVHZXABRSA-N
MW454.50 g/mol
LogP3.59
Rot. Bonds9

About 3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 5350421) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID5350421
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C23H22N2O6S/c1-16-6-9-20(10-7-16)32(28,29)25-24-14-17-8-11-21(22(13-17)30-2)31-15-18-4-3-5-19(12-18)23(26)27/h3-14,25H,15H2,1-2H3,(H,26,27)/b24-14+
InChIKeyUAVYLFQZLLLTHO-ZVHZXABRSA-N
XLogP3.59
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 5350421) is 3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid is COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is UAVYLFQZLLLTHO-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-16-6-9-20(10-7-16)32(28,29)25-24-14-17-8-11-21(22(13-17)30-2)31-15-18-4-3-5-19(12-18)23(26)27/h3-14,25H,15H2,1-2H3,(H,26,27)/b24-14+.
What are the key properties of 3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 454.50 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 5350421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).