4-amino-3-ethenylbenzenesulfonic acid

C8H9NO3S — CID 59131566

IUPAC4-amino-3-ethenylbenzenesulfonic acid
SMILESC=Cc1cc(S(=O)(=O)O)ccc1N
InChIInChI=1S/C8H9NO3S/c1-2-6-5-7(13(10,11)12)3-4-8(6)9/h2-5H,1,9H2,(H,10,11,12)
InChIKeyCZCFHEDQKVSXGM-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.16
Rot. Bonds2

About 4-amino-3-ethenylbenzenesulfonic acid

4-amino-3-ethenylbenzenesulfonic acid (PubChem CID 59131566) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 4-amino-3-ethenylbenzenesulfonic acid.

Molecular Properties

Compound Name4-amino-3-ethenylbenzenesulfonic acid
PubChem CID59131566
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name4-amino-3-ethenylbenzenesulfonic acid
SMILESC=Cc1cc(S(=O)(=O)O)ccc1N
InChIInChI=1S/C8H9NO3S/c1-2-6-5-7(13(10,11)12)3-4-8(6)9/h2-5H,1,9H2,(H,10,11,12)
InChIKeyCZCFHEDQKVSXGM-UHFFFAOYSA-N
XLogP1.16
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-3-ethenylbenzenesulfonic 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-amino-3-ethenylbenzenesulfonic acid?
The IUPAC name of 4-amino-3-ethenylbenzenesulfonic acid (CID 59131566) is 4-amino-3-ethenylbenzenesulfonic acid.
What is the SMILES notation for 4-amino-3-ethenylbenzenesulfonic acid?
The canonical SMILES for 4-amino-3-ethenylbenzenesulfonic acid is C=Cc1cc(S(=O)(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-ethenylbenzenesulfonic acid?
The InChIKey is CZCFHEDQKVSXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-2-6-5-7(13(10,11)12)3-4-8(6)9/h2-5H,1,9H2,(H,10,11,12).
What are the key properties of 4-amino-3-ethenylbenzenesulfonic acid?
4-amino-3-ethenylbenzenesulfonic acid has a molecular weight of 199.23 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-ethenylbenzenesulfonic acid is sourced from PubChem (CID 59131566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).