4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid

C12H11N3O6S — CID 143039034

IUPAC4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid
SMILESNc1ccc(N(O)c2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O6S/c13-8-1-3-9(4-2-8)14(16)11-6-5-10(22(19,20)21)7-12(11)15(17)18/h1-7,16H,13H2,(H,19,20,21)
InChIKeyVRKNJJBRARRSNA-UHFFFAOYSA-N
MW325.30 g/mol
LogP1.95
Rot. Bonds4

About 4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid

4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid (PubChem CID 143039034) has the molecular formula C12H11N3O6S and a molecular weight of 325.30 g/mol. Its IUPAC name is 4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid
PubChem CID143039034
Molecular FormulaC12H11N3O6S
Molecular Weight325.30 g/mol
Exact Mass325.04
IUPAC Name4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid
SMILESNc1ccc(N(O)c2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O6S/c13-8-1-3-9(4-2-8)14(16)11-6-5-10(22(19,20)21)7-12(11)15(17)18/h1-7,16H,13H2,(H,19,20,21)
InChIKeyVRKNJJBRARRSNA-UHFFFAOYSA-N
XLogP1.95
TPSA147.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-dinitrobenzenesulfonic acid
CID 21271067
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
6-amino-8-nitronaphthalene-2-sulfonic acid
CID 118985201
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
CID 131880892
CID 131880892
4-aminobenzenesulfonic acid;copper
CID 174792931
disodium bis(2-nitro-5-sulfobenzoate)
CID 166065535
2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid
CID 88722805
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
4-formamido-3-nitrobenzenesulfonic acid
CID 168651241
lithium;hydride;8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
CID 173446048
5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136610984

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid?
The IUPAC name of 4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid (CID 143039034) is 4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid?
The canonical SMILES for 4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid is Nc1ccc(N(O)c2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid?
The InChIKey is VRKNJJBRARRSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6S/c13-8-1-3-9(4-2-8)14(16)11-6-5-10(22(19,20)21)7-12(11)15(17)18/h1-7,16H,13H2,(H,19,20,21).
What are the key properties of 4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid?
4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid has a molecular weight of 325.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 143039034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).