5-amino-2,3-dimethylbenzenesulfonic acid

C8H11NO3S — CID 3684835

IUPAC5-amino-2,3-dimethylbenzenesulfonic acid
SMILESCc1cc(N)cc(S(=O)(=O)O)c1C
InChIInChI=1S/C8H11NO3S/c1-5-3-7(9)4-8(6(5)2)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)
InChIKeyQIVCVJYFQJQEBP-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.13
Rot. Bonds1

About 5-amino-2,3-dimethylbenzenesulfonic acid

5-amino-2,3-dimethylbenzenesulfonic acid (PubChem CID 3684835) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 5-amino-2,3-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2,3-dimethylbenzenesulfonic acid
PubChem CID3684835
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name5-amino-2,3-dimethylbenzenesulfonic acid
SMILESCc1cc(N)cc(S(=O)(=O)O)c1C
InChIInChI=1S/C8H11NO3S/c1-5-3-7(9)4-8(6(5)2)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)
InChIKeyQIVCVJYFQJQEBP-UHFFFAOYSA-N
XLogP1.13
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.13
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 5-amino-2,3-dimethylbenzenesulfonic 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 5-amino-2,3-dimethylbenzenesulfonic acid?
The IUPAC name of 5-amino-2,3-dimethylbenzenesulfonic acid (CID 3684835) is 5-amino-2,3-dimethylbenzenesulfonic acid.
What is the SMILES notation for 5-amino-2,3-dimethylbenzenesulfonic acid?
The canonical SMILES for 5-amino-2,3-dimethylbenzenesulfonic acid is Cc1cc(N)cc(S(=O)(=O)O)c1C.
What is the InChIKey of 5-amino-2,3-dimethylbenzenesulfonic acid?
The InChIKey is QIVCVJYFQJQEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-5-3-7(9)4-8(6(5)2)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12).
What are the key properties of 5-amino-2,3-dimethylbenzenesulfonic acid?
5-amino-2,3-dimethylbenzenesulfonic acid has a molecular weight of 201.25 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-dimethylbenzenesulfonic acid is sourced from PubChem (CID 3684835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).