2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate

C14H11N2O5S- — CID 142408404

IUPAC2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate
SMILESO=C(O)c1ccccc1N/N=C/c1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C14H12N2O5S/c17-14(18)11-6-2-3-7-12(11)16-15-9-10-5-1-4-8-13(10)22(19,20)21/h1-9,16H,(H,17,18)(H,19,20,21)/p-1/b15-9+
InChIKeyCGONDMAZLKEYIK-OQLLNIDSSA-M
MW319.32 g/mol
LogP1.73
Rot. Bonds5

About 2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate

2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate (PubChem CID 142408404) has the molecular formula C14H11N2O5S- and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate.

Molecular Properties

Compound Name2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate
PubChem CID142408404
Molecular FormulaC14H11N2O5S-
Molecular Weight319.32 g/mol
Exact Mass319.04
IUPAC Name2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate
SMILESO=C(O)c1ccccc1N/N=C/c1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C14H12N2O5S/c17-14(18)11-6-2-3-7-12(11)16-15-9-10-5-1-4-8-13(10)22(19,20)21/h1-9,16H,(H,17,18)(H,19,20,21)/p-1/b15-9+
InChIKeyCGONDMAZLKEYIK-OQLLNIDSSA-M
XLogP1.73
TPSA118.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]benzoic acid
CID 45327399
2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]-6-methoxyphenolate
CID 135708289
2-[(E)-[(2-chlorophenyl)hydrazinylidene]methyl]benzoic acid
CID 45463584
3-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]-4-hydroxybenzoic acid
CID 135406957
2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 5136185
2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid
CID 20982677
2-[2-[(4-bromophenyl)methylidene]hydrazinyl]benzoic acid
CID 3905063
2-[(2E)-2-(quinolin-4-ylmethylidene)hydrazinyl]benzoic acid
CID 20846182
2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841337
2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 3698139
2-[(2E)-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110338657
2-[(2E)-2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339562

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate?
The IUPAC name of 2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate (CID 142408404) is 2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate.
What is the SMILES notation for 2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate?
The canonical SMILES for 2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate is O=C(O)c1ccccc1N/N=C/c1ccccc1S(=O)(=O)[O-].
What is the InChIKey of 2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate?
The InChIKey is CGONDMAZLKEYIK-OQLLNIDSSA-M. The full InChI is InChI=1S/C14H12N2O5S/c17-14(18)11-6-2-3-7-12(11)16-15-9-10-5-1-4-8-13(10)22(19,20)21/h1-9,16H,(H,17,18)(H,19,20,21)/p-1/b15-9+.
What are the key properties of 2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate?
2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate has a molecular weight of 319.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate is sourced from PubChem (CID 142408404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).