4-aminobenzene-1,3-disulfinic acid

C6H7NO4S2 — CID 175010618

IUPAC4-aminobenzene-1,3-disulfinic acid
SMILESNc1ccc(S(=O)O)cc1S(=O)O
InChIInChI=1S/C6H7NO4S2/c7-5-2-1-4(12(8)9)3-6(5)13(10)11/h1-3H,7H2,(H,8,9)(H,10,11)
InChIKeyFPVSTGPEALAEHI-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.43
Rot. Bonds2

About 4-aminobenzene-1,3-disulfinic acid

4-aminobenzene-1,3-disulfinic acid (PubChem CID 175010618) has the molecular formula C6H7NO4S2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-aminobenzene-1,3-disulfinic acid.

Molecular Properties

Compound Name4-aminobenzene-1,3-disulfinic acid
PubChem CID175010618
Molecular FormulaC6H7NO4S2
Molecular Weight221.26 g/mol
Exact Mass220.98
IUPAC Name4-aminobenzene-1,3-disulfinic acid
SMILESNc1ccc(S(=O)O)cc1S(=O)O
InChIInChI=1S/C6H7NO4S2/c7-5-2-1-4(12(8)9)3-6(5)13(10)11/h1-3H,7H2,(H,8,9)(H,10,11)
InChIKeyFPVSTGPEALAEHI-UHFFFAOYSA-N
XLogP0.43
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-aminobenzene-1,3-disulfinic 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-aminobenzene-1,3-disulfinic acid?
The IUPAC name of 4-aminobenzene-1,3-disulfinic acid (CID 175010618) is 4-aminobenzene-1,3-disulfinic acid.
What is the SMILES notation for 4-aminobenzene-1,3-disulfinic acid?
The canonical SMILES for 4-aminobenzene-1,3-disulfinic acid is Nc1ccc(S(=O)O)cc1S(=O)O.
What is the InChIKey of 4-aminobenzene-1,3-disulfinic acid?
The InChIKey is FPVSTGPEALAEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4S2/c7-5-2-1-4(12(8)9)3-6(5)13(10)11/h1-3H,7H2,(H,8,9)(H,10,11).
What are the key properties of 4-aminobenzene-1,3-disulfinic acid?
4-aminobenzene-1,3-disulfinic acid has a molecular weight of 221.26 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzene-1,3-disulfinic acid is sourced from PubChem (CID 175010618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).