[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate

C28H24N2O6S — CID 73234068

IUPAC[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate
SMILESCOc1cccc(CC(=O)NN=Cc2ccccc2OS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C28H24N2O6S/c1-34-25-12-7-8-21(18-25)19-28(31)30-29-20-22-9-5-6-13-27(22)36-37(32,33)26-16-14-24(15-17-26)35-23-10-3-2-4-11-23/h2-18,20H,19H2,1H3,(H,30,31)
InChIKeyYWAIMIKDVYNMFT-UHFFFAOYSA-N
MW516.58 g/mol
LogP4.95
Rot. Bonds10

About [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate

[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate (PubChem CID 73234068) has the molecular formula C28H24N2O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate.

Molecular Properties

Compound Name[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate
PubChem CID73234068
Molecular FormulaC28H24N2O6S
Molecular Weight516.58 g/mol
Exact Mass516.14
IUPAC Name[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate
SMILESCOc1cccc(CC(=O)NN=Cc2ccccc2OS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C28H24N2O6S/c1-34-25-12-7-8-21(18-25)19-28(31)30-29-20-22-9-5-6-13-27(22)36-37(32,33)26-16-14-24(15-17-26)35-23-10-3-2-4-11-23/h2-18,20H,19H2,1H3,(H,30,31)
InChIKeyYWAIMIKDVYNMFT-UHFFFAOYSA-N
XLogP4.95
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate
CID 73234064
[2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzenesulfonate
CID 73233988
[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73234025
pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
CID 87982520
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 5-(1,3-oxazol-5-yl)thiophene-2-sulfonate
CID 73234077
phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
CID 90939000
phenyl 2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-propylbenzenesulfonate
CID 91017918
[2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3127361
phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
CID 22185677
2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid
CID 87989794
[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233933

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate?
The IUPAC name of [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate (CID 73234068) is [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate.
What is the SMILES notation for [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate?
The canonical SMILES for [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate is COc1cccc(CC(=O)NN=Cc2ccccc2OS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate?
The InChIKey is YWAIMIKDVYNMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6S/c1-34-25-12-7-8-21(18-25)19-28(31)30-29-20-22-9-5-6-13-27(22)36-37(32,33)26-16-14-24(15-17-26)35-23-10-3-2-4-11-23/h2-18,20H,19H2,1H3,(H,30,31).
What are the key properties of [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate?
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate has a molecular weight of 516.58 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate is sourced from PubChem (CID 73234068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).