3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid

C14H12N2O5S — CID 88896863

IUPAC3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1cccc(N/N=C/c2ccccc2S(=O)(=O)O)c1
InChIInChI=1S/C14H12N2O5S/c17-14(18)10-5-3-6-12(8-10)16-15-9-11-4-1-2-7-13(11)22(19,20)21/h1-9,16H,(H,17,18)(H,19,20,21)/b15-9+
InChIKeyXIJHZEOXLHOYNA-OQLLNIDSSA-N
MW320.33 g/mol
LogP2.08
Rot. Bonds5

About 3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid

3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 88896863) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is 3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID88896863
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1cccc(N/N=C/c2ccccc2S(=O)(=O)O)c1
InChIInChI=1S/C14H12N2O5S/c17-14(18)10-5-3-6-12(8-10)16-15-9-11-4-1-2-7-13(11)22(19,20)21/h1-9,16H,(H,17,18)(H,19,20,21)/b15-9+
InChIKeyXIJHZEOXLHOYNA-OQLLNIDSSA-N
XLogP2.08
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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_2', 'substructure': 'N/A'}

Analyze 3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 136807782
3-[2-[(2-methylphenyl)methylidene]hydrazinyl]benzoic acid
CID 78596974
2-[[[4-(dimethylamino)phenyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 163698538
3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 78596939
sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
CID 54605533
3-[(2E)-2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]benzoic acid
CID 59339716
3-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 4675648
2-[(Z)-(acetylhydrazinylidene)methyl]benzenesulfonic acid
CID 6113992
3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110505202
3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841476
3-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]benzoic acid
CID 6110649
3-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841501

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid (CID 88896863) is 3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid is O=C(O)c1cccc(N/N=C/c2ccccc2S(=O)(=O)O)c1.
What is the InChIKey of 3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is XIJHZEOXLHOYNA-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H12N2O5S/c17-14(18)10-5-3-6-12(8-10)16-15-9-11-4-1-2-7-13(11)22(19,20)21/h1-9,16H,(H,17,18)(H,19,20,21)/b15-9+.
What are the key properties of 3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid?
3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 320.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 88896863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).