2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid

C12H9NO6S — CID 88697848

IUPAC2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid
SMILESO=[N+]([O-])c1ccccc1-c1ccc(S(=O)(=O)O)c(O)c1
InChIInChI=1S/C12H9NO6S/c14-11-7-8(5-6-12(11)20(17,18)19)9-3-1-2-4-10(9)13(15)16/h1-7,14H,(H,17,18,19)
InChIKeyAZOHSWWIQISZQY-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.21
Rot. Bonds3

About 2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid

2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid (PubChem CID 88697848) has the molecular formula C12H9NO6S and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid
PubChem CID88697848
Molecular FormulaC12H9NO6S
Molecular Weight295.27 g/mol
Exact Mass295.02
IUPAC Name2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid
SMILESO=[N+]([O-])c1ccccc1-c1ccc(S(=O)(=O)O)c(O)c1
InChIInChI=1S/C12H9NO6S/c14-11-7-8(5-6-12(11)20(17,18)19)9-3-1-2-4-10(9)13(15)16/h1-7,14H,(H,17,18,19)
InChIKeyAZOHSWWIQISZQY-UHFFFAOYSA-N
XLogP2.21
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid?
The IUPAC name of 2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid (CID 88697848) is 2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid is O=[N+]([O-])c1ccccc1-c1ccc(S(=O)(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid?
The InChIKey is AZOHSWWIQISZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6S/c14-11-7-8(5-6-12(11)20(17,18)19)9-3-1-2-4-10(9)13(15)16/h1-7,14H,(H,17,18,19).
What are the key properties of 2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid?
2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid has a molecular weight of 295.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid is sourced from PubChem (CID 88697848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).