4-(4-sulfoanilino)benzenesulfonic acid

C12H11NO6S2 — CID 19024203

IUPAC4-(4-sulfoanilino)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C12H11NO6S2/c14-20(15,16)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)21(17,18)19/h1-8,13H,(H,14,15,16)(H,17,18,19)
InChIKeyOLEIVHSFVWPUFU-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.92
Rot. Bonds4

About 4-(4-sulfoanilino)benzenesulfonic acid

4-(4-sulfoanilino)benzenesulfonic acid (PubChem CID 19024203) has the molecular formula C12H11NO6S2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-(4-sulfoanilino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(4-sulfoanilino)benzenesulfonic acid
PubChem CID19024203
Molecular FormulaC12H11NO6S2
Molecular Weight329.36 g/mol
Exact Mass329.00
IUPAC Name4-(4-sulfoanilino)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C12H11NO6S2/c14-20(15,16)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)21(17,18)19/h1-8,13H,(H,14,15,16)(H,17,18,19)
InChIKeyOLEIVHSFVWPUFU-UHFFFAOYSA-N
XLogP1.92
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(4-sulfoanilino)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 4-(4-sulfoanilino)benzenesulfonic acid?
The IUPAC name of 4-(4-sulfoanilino)benzenesulfonic acid (CID 19024203) is 4-(4-sulfoanilino)benzenesulfonic acid.
What is the SMILES notation for 4-(4-sulfoanilino)benzenesulfonic acid?
The canonical SMILES for 4-(4-sulfoanilino)benzenesulfonic acid is O=S(=O)(O)c1ccc(Nc2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-sulfoanilino)benzenesulfonic acid?
The InChIKey is OLEIVHSFVWPUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6S2/c14-20(15,16)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)21(17,18)19/h1-8,13H,(H,14,15,16)(H,17,18,19).
What are the key properties of 4-(4-sulfoanilino)benzenesulfonic acid?
4-(4-sulfoanilino)benzenesulfonic acid has a molecular weight of 329.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfoanilino)benzenesulfonic acid is sourced from PubChem (CID 19024203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).