2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid

C8H10N4O4S — CID 173023985

IUPAC2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid
SMILESNC(=N/N=C/c1ccccc1S(=O)(=O)O)NO
InChIInChI=1S/C8H10N4O4S/c9-8(12-13)11-10-5-6-3-1-2-4-7(6)17(14,15)16/h1-5,13H,(H3,9,11,12)(H,14,15,16)/b10-5+
InChIKeyCKYXSRSOIDOXSJ-BJMVGYQFSA-N
MW258.26 g/mol
LogP-0.44
Rot. Bonds3

About 2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid

2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 173023985) has the molecular formula C8H10N4O4S and a molecular weight of 258.26 g/mol. Its IUPAC name is 2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID173023985
Molecular FormulaC8H10N4O4S
Molecular Weight258.26 g/mol
Exact Mass258.04
IUPAC Name2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid
SMILESNC(=N/N=C/c1ccccc1S(=O)(=O)O)NO
InChIInChI=1S/C8H10N4O4S/c9-8(12-13)11-10-5-6-3-1-2-4-7(6)17(14,15)16/h1-5,13H,(H3,9,11,12)(H,14,15,16)/b10-5+
InChIKeyCKYXSRSOIDOXSJ-BJMVGYQFSA-N
XLogP-0.44
TPSA137.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

1-hydroxy-2-[(2-hydroxyphenyl)methylideneamino]guanidine
CID 142114039
2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85078649
1-hydroxy-2-[(E)-(2-methylphenyl)methylideneamino]guanidine
CID 172962285
2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024020
1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 139982830
sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
CID 54605533
2-[(E)-(2,6-dichlorophenyl)methylideneamino]-1-hydroxyguanidine
CID 10060509
2-[(E)-(4-bromo-2-fluorophenyl)methylideneamino]-1-hydroxyguanidine
CID 139982870
2-[(Z)-(acetylhydrazinylidene)methyl]benzenesulfonic acid
CID 6113992
2-[(4-bromo-2-fluorophenyl)methylideneamino]-1-hydroxyguanidine
CID 91185838
2-[(E)-(2,6-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;hydrochloride
CID 172915821
2-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024372

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid (CID 173023985) is 2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid is NC(=N/N=C/c1ccccc1S(=O)(=O)O)NO.
What is the InChIKey of 2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is CKYXSRSOIDOXSJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C8H10N4O4S/c9-8(12-13)11-10-5-6-3-1-2-4-7(6)17(14,15)16/h1-5,13H,(H3,9,11,12)(H,14,15,16)/b10-5+.
What are the key properties of 2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid?
2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 258.26 g/mol, XLogP of -0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 173023985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).