(3-amino-4-bromophenyl) sulfite

C6H5BrNO3S- — CID 57196986

IUPAC(3-amino-4-bromophenyl) sulfite
SMILESNc1cc(OS(=O)[O-])ccc1Br
InChIInChI=1S/C6H6BrNO3S/c7-5-2-1-4(3-6(5)8)11-12(9)10/h1-3H,8H2,(H,9,10)/p-1
InChIKeyZZNJOWIOOHODJN-UHFFFAOYSA-M
MW251.08 g/mol
LogP1.20
Rot. Bonds2

About (3-amino-4-bromophenyl) sulfite

(3-amino-4-bromophenyl) sulfite (PubChem CID 57196986) has the molecular formula C6H5BrNO3S- and a molecular weight of 251.08 g/mol. Its IUPAC name is (3-amino-4-bromophenyl) sulfite.

Molecular Properties

Compound Name(3-amino-4-bromophenyl) sulfite
PubChem CID57196986
Molecular FormulaC6H5BrNO3S-
Molecular Weight251.08 g/mol
Exact Mass249.92
IUPAC Name(3-amino-4-bromophenyl) sulfite
SMILESNc1cc(OS(=O)[O-])ccc1Br
InChIInChI=1S/C6H6BrNO3S/c7-5-2-1-4(3-6(5)8)11-12(9)10/h1-3H,8H2,(H,9,10)/p-1
InChIKeyZZNJOWIOOHODJN-UHFFFAOYSA-M
XLogP1.20
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-amino-4-bromophenyl) sulfite 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 (3-amino-4-bromophenyl) sulfite?
The IUPAC name of (3-amino-4-bromophenyl) sulfite (CID 57196986) is (3-amino-4-bromophenyl) sulfite.
What is the SMILES notation for (3-amino-4-bromophenyl) sulfite?
The canonical SMILES for (3-amino-4-bromophenyl) sulfite is Nc1cc(OS(=O)[O-])ccc1Br.
What is the InChIKey of (3-amino-4-bromophenyl) sulfite?
The InChIKey is ZZNJOWIOOHODJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6BrNO3S/c7-5-2-1-4(3-6(5)8)11-12(9)10/h1-3H,8H2,(H,9,10)/p-1.
What are the key properties of (3-amino-4-bromophenyl) sulfite?
(3-amino-4-bromophenyl) sulfite has a molecular weight of 251.08 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-bromophenyl) sulfite is sourced from PubChem (CID 57196986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).