4-amino-2-(2-bromoacetyl)benzenesulfonic acid

C8H8BrNO4S — CID 21152115

IUPAC4-amino-2-(2-bromoacetyl)benzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)c(C(=O)CBr)c1
InChIInChI=1S/C8H8BrNO4S/c9-4-7(11)6-3-5(10)1-2-8(6)15(12,13)14/h1-3H,4,10H2,(H,12,13,14)
InChIKeyHQESTATXILHAJI-UHFFFAOYSA-N
MW294.13 g/mol
LogP1.09
Rot. Bonds3

About 4-amino-2-(2-bromoacetyl)benzenesulfonic acid

4-amino-2-(2-bromoacetyl)benzenesulfonic acid (PubChem CID 21152115) has the molecular formula C8H8BrNO4S and a molecular weight of 294.13 g/mol. Its IUPAC name is 4-amino-2-(2-bromoacetyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-amino-2-(2-bromoacetyl)benzenesulfonic acid
PubChem CID21152115
Molecular FormulaC8H8BrNO4S
Molecular Weight294.13 g/mol
Exact Mass292.94
IUPAC Name4-amino-2-(2-bromoacetyl)benzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)c(C(=O)CBr)c1
InChIInChI=1S/C8H8BrNO4S/c9-4-7(11)6-3-5(10)1-2-8(6)15(12,13)14/h1-3H,4,10H2,(H,12,13,14)
InChIKeyHQESTATXILHAJI-UHFFFAOYSA-N
XLogP1.09
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-2-(2-bromoacetyl)benzenesulfonic acid 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

2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
CID 144898588
4-amino-2-sulfanylbenzenesulfonic acid
CID 23287472
5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 5134319
potassium 5-amino-2-sulfophenolate
CID 101303999
2-bromo-1-(5-fluoro-2-methylsulfonylphenyl)ethanone
CID 99770937
2-acetamido-4-aminobenzenesulfonic acid
CID 19766995
CID 175222790
CID 175222790
N-(3-aminophenyl)-2-hydroxyacetamide;2,4-diaminobenzenesulfonic acid
CID 19831477
1-(5-amino-3-chloro-2-hydroxyphenyl)-2-bromoethanone
CID 171022602
1-(5-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018676
1-(5-amino-2-bromophenyl)-3-methylsulfonylpropan-1-one
CID 116602931
2-amino-4-(3-oxobutanoyl)benzenesulfonic acid
CID 22062468

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-bromoacetyl)benzenesulfonic acid?
The IUPAC name of 4-amino-2-(2-bromoacetyl)benzenesulfonic acid (CID 21152115) is 4-amino-2-(2-bromoacetyl)benzenesulfonic acid.
What is the SMILES notation for 4-amino-2-(2-bromoacetyl)benzenesulfonic acid?
The canonical SMILES for 4-amino-2-(2-bromoacetyl)benzenesulfonic acid is Nc1ccc(S(=O)(=O)O)c(C(=O)CBr)c1.
What is the InChIKey of 4-amino-2-(2-bromoacetyl)benzenesulfonic acid?
The InChIKey is HQESTATXILHAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO4S/c9-4-7(11)6-3-5(10)1-2-8(6)15(12,13)14/h1-3H,4,10H2,(H,12,13,14).
What are the key properties of 4-amino-2-(2-bromoacetyl)benzenesulfonic acid?
4-amino-2-(2-bromoacetyl)benzenesulfonic acid has a molecular weight of 294.13 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-bromoacetyl)benzenesulfonic acid is sourced from PubChem (CID 21152115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).