4-methanehydrazonoylbenzene-1,3-disulfonic acid

C7H8N2O6S2 — CID 88636165

IUPAC4-methanehydrazonoylbenzene-1,3-disulfonic acid
SMILESNN=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C7H8N2O6S2/c8-9-4-5-1-2-6(16(10,11)12)3-7(5)17(13,14)15/h1-4H,8H2,(H,10,11,12)(H,13,14,15)
InChIKeyPFLSIBSLDYAGLK-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.53
Rot. Bonds3

About 4-methanehydrazonoylbenzene-1,3-disulfonic acid

4-methanehydrazonoylbenzene-1,3-disulfonic acid (PubChem CID 88636165) has the molecular formula C7H8N2O6S2 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-methanehydrazonoylbenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-methanehydrazonoylbenzene-1,3-disulfonic acid
PubChem CID88636165
Molecular FormulaC7H8N2O6S2
Molecular Weight280.28 g/mol
Exact Mass279.98
IUPAC Name4-methanehydrazonoylbenzene-1,3-disulfonic acid
SMILESNN=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C7H8N2O6S2/c8-9-4-5-1-2-6(16(10,11)12)3-7(5)17(13,14)15/h1-4H,8H2,(H,10,11,12)(H,13,14,15)
InChIKeyPFLSIBSLDYAGLK-UHFFFAOYSA-N
XLogP-0.53
TPSA147.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid
CID 172922942
4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid
CID 166706711
sodium 2-[(Z)-hydrazinylidenemethyl]-4-sulfophenolate
CID 122207686
4-methanehydrazonoylbenzenesulfonic acid
CID 168530932
4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
CID 98004951
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
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
2-amino-4-methanehydrazonoylbenzenesulfonic acid
CID 168530964
4-iodylbenzene-1,3-disulfonic acid
CID 23357753

Frequently Asked Questions

What is the IUPAC name of 4-methanehydrazonoylbenzene-1,3-disulfonic acid?
The IUPAC name of 4-methanehydrazonoylbenzene-1,3-disulfonic acid (CID 88636165) is 4-methanehydrazonoylbenzene-1,3-disulfonic acid.
What is the SMILES notation for 4-methanehydrazonoylbenzene-1,3-disulfonic acid?
The canonical SMILES for 4-methanehydrazonoylbenzene-1,3-disulfonic acid is NN=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-methanehydrazonoylbenzene-1,3-disulfonic acid?
The InChIKey is PFLSIBSLDYAGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O6S2/c8-9-4-5-1-2-6(16(10,11)12)3-7(5)17(13,14)15/h1-4H,8H2,(H,10,11,12)(H,13,14,15).
What are the key properties of 4-methanehydrazonoylbenzene-1,3-disulfonic acid?
4-methanehydrazonoylbenzene-1,3-disulfonic acid has a molecular weight of 280.28 g/mol, XLogP of -0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanehydrazonoylbenzene-1,3-disulfonic acid is sourced from PubChem (CID 88636165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).