1-amino-4-sulfinosulfonylbenzene

C6H7NO4S2 — CID 159616558

IUPAC1-amino-4-sulfinosulfonylbenzene
SMILESNc1ccc(S(=O)(=O)S(=O)O)cc1
InChIInChI=1S/C6H7NO4S2/c7-5-1-3-6(4-2-5)13(10,11)12(8)9/h1-4H,7H2,(H,8,9)
InChIKeyKEJDYIYXTRPSTE-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.18
Rot. Bonds2

About 1-amino-4-sulfinosulfonylbenzene

1-amino-4-sulfinosulfonylbenzene (PubChem CID 159616558) has the molecular formula C6H7NO4S2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-amino-4-sulfinosulfonylbenzene.

Molecular Properties

Compound Name1-amino-4-sulfinosulfonylbenzene
PubChem CID159616558
Molecular FormulaC6H7NO4S2
Molecular Weight221.26 g/mol
Exact Mass220.98
IUPAC Name1-amino-4-sulfinosulfonylbenzene
SMILESNc1ccc(S(=O)(=O)S(=O)O)cc1
InChIInChI=1S/C6H7NO4S2/c7-5-1-3-6(4-2-5)13(10,11)12(8)9/h1-4H,7H2,(H,8,9)
InChIKeyKEJDYIYXTRPSTE-UHFFFAOYSA-N
XLogP0.18
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-amino-4-sulfinosulfonylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

4-aminobenzenesulfonic acid;copper
CID 174792931
4-(4-aminophenyl)sulfonylaniline;dihydroiodide
CID 24833766
CID 159358457
CID 159358457
bismuth tris(4-aminobenzenesulfonate)
CID 71654472
4-[(4-aminophenyl)sulfonimidoyl]aniline
CID 71513819
4-(azirin-1-ylsulfonyl)aniline
CID 149149794
4-aminobenzenesulfonic acid;hydroxy(oxo)titanium
CID 88812544
4-aminobenzenesulfonic acid;aniline
CID 163532590
sodium;4-aminobenzenesulfonamide;hydride
CID 173094657
4-aminobenzenesulfonic acid;propane-1,2,3-triol
CID 174922151
4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid
CID 506593
acetamide;4-aminobenzenesulfonamide
CID 175093651

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-sulfinosulfonylbenzene?
The IUPAC name of 1-amino-4-sulfinosulfonylbenzene (CID 159616558) is 1-amino-4-sulfinosulfonylbenzene.
What is the SMILES notation for 1-amino-4-sulfinosulfonylbenzene?
The canonical SMILES for 1-amino-4-sulfinosulfonylbenzene is Nc1ccc(S(=O)(=O)S(=O)O)cc1.
What is the InChIKey of 1-amino-4-sulfinosulfonylbenzene?
The InChIKey is KEJDYIYXTRPSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4S2/c7-5-1-3-6(4-2-5)13(10,11)12(8)9/h1-4H,7H2,(H,8,9).
What are the key properties of 1-amino-4-sulfinosulfonylbenzene?
1-amino-4-sulfinosulfonylbenzene has a molecular weight of 221.26 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-sulfinosulfonylbenzene is sourced from PubChem (CID 159616558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).