[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

C20H15N3O6S — CID 6872848

IUPAC[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESO=C(N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15N3O6S/c24-20(16-5-4-6-17(13-16)23(25)26)22-21-14-15-9-11-18(12-10-15)29-30(27,28)19-7-2-1-3-8-19/h1-14H,(H,22,24)/b21-14+
InChIKeyJPVAIRPGLPCVCU-KGENOOAVSA-N
MW425.42 g/mol
LogP3.13
Rot. Bonds7

About [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 6872848) has the molecular formula C20H15N3O6S and a molecular weight of 425.42 g/mol. Its IUPAC name is [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID6872848
Molecular FormulaC20H15N3O6S
Molecular Weight425.42 g/mol
Exact Mass425.07
IUPAC Name[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESO=C(N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15N3O6S/c24-20(16-5-4-6-17(13-16)23(25)26)22-21-14-15-9-11-18(12-10-15)29-30(27,28)19-7-2-1-3-8-19/h1-14H,(H,22,24)/b21-14+
InChIKeyJPVAIRPGLPCVCU-KGENOOAVSA-N
XLogP3.13
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6011138
[4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6001808
[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 171131934
methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3728315
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
CID 6865590
3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5406628
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135504453
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 3302951
[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2326727
[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 94844387
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 6872848) is [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is O=C(N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is JPVAIRPGLPCVCU-KGENOOAVSA-N. The full InChI is InChI=1S/C20H15N3O6S/c24-20(16-5-4-6-17(13-16)23(25)26)22-21-14-15-9-11-18(12-10-15)29-30(27,28)19-7-2-1-3-8-19/h1-14H,(H,22,24)/b21-14+.
What are the key properties of [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 425.42 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 6872848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).