4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid

C7H7NO7S2 — CID 172922942

IUPAC4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1ccc(/C=N\O)c(S(=O)(=O)O)c1
InChIInChI=1S/C7H7NO7S2/c9-8-4-5-1-2-6(16(10,11)12)3-7(5)17(13,14)15/h1-4,9H,(H,10,11,12)(H,13,14,15)/b8-4-
InChIKeyWAYUHDOQZFBKNV-YWEYNIOJSA-N
MW281.27 g/mol
LogP-0.01
Rot. Bonds3

About 4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid

4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid (PubChem CID 172922942) has the molecular formula C7H7NO7S2 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid
PubChem CID172922942
Molecular FormulaC7H7NO7S2
Molecular Weight281.27 g/mol
Exact Mass280.97
IUPAC Name4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1ccc(/C=N\O)c(S(=O)(=O)O)c1
InChIInChI=1S/C7H7NO7S2/c9-8-4-5-1-2-6(16(10,11)12)3-7(5)17(13,14)15/h1-4,9H,(H,10,11,12)(H,13,14,15)/b8-4-
InChIKeyWAYUHDOQZFBKNV-YWEYNIOJSA-N
XLogP-0.01
TPSA141.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

4-methanehydrazonoylbenzene-1,3-disulfonic acid
CID 88636165
4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid
CID 166706711
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
CID 131874611
CID 131874611
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
CID 45039106
3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid
CID 135800105
4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
CID 98004951
4-iodylbenzene-1,3-disulfonic acid
CID 23357753
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
sodium 2-[(Z)-hydrazinylidenemethyl]-4-sulfophenolate
CID 122207686
naphthalene-2,3,6-trisulfonic acid
CID 42609669
4-methoxybenzene-1,3-disulfonic acid
CID 54483925

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid (CID 172922942) is 4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid is O=S(=O)(O)c1ccc(/C=N\O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid?
The InChIKey is WAYUHDOQZFBKNV-YWEYNIOJSA-N. The full InChI is InChI=1S/C7H7NO7S2/c9-8-4-5-1-2-6(16(10,11)12)3-7(5)17(13,14)15/h1-4,9H,(H,10,11,12)(H,13,14,15)/b8-4-.
What are the key properties of 4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid?
4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid has a molecular weight of 281.27 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 172922942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).