3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid

C12H13N3O3S — CID 88586516

IUPAC3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid
SMILESNc1ccc(NNc2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C12H13N3O3S/c13-9-4-6-10(7-5-9)14-15-11-2-1-3-12(8-11)19(16,17)18/h1-8,14-15H,13H2,(H,16,17,18)
InChIKeyBUSHXCQRFUEORH-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.95
Rot. Bonds4

About 3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid

3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid (PubChem CID 88586516) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid
PubChem CID88586516
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid
SMILESNc1ccc(NNc2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C12H13N3O3S/c13-9-4-6-10(7-5-9)14-15-11-2-1-3-12(8-11)19(16,17)18/h1-8,14-15H,13H2,(H,16,17,18)
InChIKeyBUSHXCQRFUEORH-UHFFFAOYSA-N
XLogP1.95
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

3-(4-aminoanilino)benzenesulfonic acid
CID 19865743
3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108817923
3-aminobenzenesulfonic acid;azane
CID 173113808
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
4-[4-[2-[4-(4-aminophenyl)sulfonylphenyl]hydrazinyl]phenyl]sulfonylaniline
CID 125345696
4-aminobenzenesulfonic acid;copper
CID 174792931
3-aminobenzenesulfonic acid;1-ethenylsulfonylethene
CID 87661965
3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
CID 108869199
4-aminobenzenesulfonic acid;aniline
CID 163532590
4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid
CID 152936105
4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid
CID 88688979
(2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid
CID 86679031

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid?
The IUPAC name of 3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid (CID 88586516) is 3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for 3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid?
The canonical SMILES for 3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid is Nc1ccc(NNc2cccc(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid?
The InChIKey is BUSHXCQRFUEORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-9-4-6-10(7-5-9)14-15-11-2-1-3-12(8-11)19(16,17)18/h1-8,14-15H,13H2,(H,16,17,18).
What are the key properties of 3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid?
3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid has a molecular weight of 279.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 88586516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).