2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid

C14H12N2O4S — CID 6908575

IUPAC2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H12N2O4S/c17-14(18)13-9-5-4-6-11(13)10-15-16-21(19,20)12-7-2-1-3-8-12/h1-10,16H,(H,17,18)/b15-10+
InChIKeyAPKRKKKZAMSNQA-XNTDXEJSSA-N
MW304.33 g/mol
LogP1.70
Rot. Bonds5

About 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid

2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid (PubChem CID 6908575) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid
PubChem CID6908575
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H12N2O4S/c17-14(18)13-9-5-4-6-11(13)10-15-16-21(19,20)12-7-2-1-3-8-12/h1-10,16H,(H,17,18)/b15-10+
InChIKeyAPKRKKKZAMSNQA-XNTDXEJSSA-N
XLogP1.70
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]benzoic acid
CID 74699055
2-[(naphthalen-2-ylsulfonylhydrazinylidene)methyl]benzoic acid
CID 69459382
N-[(2-chlorophenyl)methylideneamino]benzenesulfonamide
CID 1474680
N-[(E)-(2-fluorophenyl)methylideneamino]benzenesulfonamide
CID 6894293
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 139074353
2-[(E)-[(E)-(2-carboxyphenyl)methylidenehydrazinylidene]methyl]benzoic acid
CID 69303300
N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135641596
N-[(2,3,4-trimethylphenyl)methylideneamino]benzenesulfonamide
CID 881745
N-[(2-ethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643075
2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 5380791
2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid
CID 6907785
2-[(E)-[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 6861545

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid (CID 6908575) is 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid is O=C(O)c1ccccc1/C=N/NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid?
The InChIKey is APKRKKKZAMSNQA-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-14(18)13-9-5-4-6-11(13)10-15-16-21(19,20)12-7-2-1-3-8-12/h1-10,16H,(H,17,18)/b15-10+.
What are the key properties of 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid?
2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid has a molecular weight of 304.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 6908575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).