2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid

C8H7Br2NO4S — CID 11068738

IUPAC2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid
SMILESNc1c(Br)cc(S(=O)(=O)CC(=O)O)cc1Br
InChIInChI=1S/C8H7Br2NO4S/c9-5-1-4(2-6(10)8(5)11)16(14,15)3-7(12)13/h1-2H,3,11H2,(H,12,13)
InChIKeyLCBQHOHHMWNXAS-UHFFFAOYSA-N
MW373.02 g/mol
LogP1.65
Rot. Bonds3

About 2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid

2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid (PubChem CID 11068738) has the molecular formula C8H7Br2NO4S and a molecular weight of 373.02 g/mol. Its IUPAC name is 2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid
PubChem CID11068738
Molecular FormulaC8H7Br2NO4S
Molecular Weight373.02 g/mol
Exact Mass370.85
IUPAC Name2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid
SMILESNc1c(Br)cc(S(=O)(=O)CC(=O)O)cc1Br
InChIInChI=1S/C8H7Br2NO4S/c9-5-1-4(2-6(10)8(5)11)16(14,15)3-7(12)13/h1-2H,3,11H2,(H,12,13)
InChIKeyLCBQHOHHMWNXAS-UHFFFAOYSA-N
XLogP1.65
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.02
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid?
The IUPAC name of 2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid (CID 11068738) is 2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid?
The canonical SMILES for 2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid is Nc1c(Br)cc(S(=O)(=O)CC(=O)O)cc1Br.
What is the InChIKey of 2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid?
The InChIKey is LCBQHOHHMWNXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2NO4S/c9-5-1-4(2-6(10)8(5)11)16(14,15)3-7(12)13/h1-2H,3,11H2,(H,12,13).
What are the key properties of 2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid?
2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid has a molecular weight of 373.02 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,5-dibromophenyl)sulfonylacetic acid is sourced from PubChem (CID 11068738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).