[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

C17H18N2O6S — CID 6906936

IUPAC[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C17H18N2O6S/c1-12-4-7-14(8-5-12)26(21,22)25-15-9-6-13(10-16(15)23-2)11-18-19-17(20)24-3/h4-11H,1-3H3,(H,19,20)/b18-11+
InChIKeyRXHNHEUJSYXKSD-WOJGMQOQSA-N
MW378.41 g/mol
LogP2.46
Rot. Bonds6

About [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 6906936) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID6906936
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C17H18N2O6S/c1-12-4-7-14(8-5-12)26(21,22)25-15-9-6-13(10-16(15)23-2)11-18-19-17(20)24-3/h4-11H,1-3H3,(H,19,20)/b18-11+
InChIKeyRXHNHEUJSYXKSD-WOJGMQOQSA-N
XLogP2.46
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 6906936) is [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is COC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is RXHNHEUJSYXKSD-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-12-4-7-14(8-5-12)26(21,22)25-15-9-6-13(10-16(15)23-2)11-18-19-17(20)24-3/h4-11H,1-3H3,(H,19,20)/b18-11+.
What are the key properties of [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 378.41 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6906936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).