(4-acetylphenyl) 5-bromothiophene-2-sulfonate

C12H9BrO4S2 — CID 26946052

IUPAC(4-acetylphenyl) 5-bromothiophene-2-sulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C12H9BrO4S2/c1-8(14)9-2-4-10(5-3-9)17-19(15,16)12-7-6-11(13)18-12/h2-7H,1H3
InChIKeyDFLDOUUWRQBABQ-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.48
Rot. Bonds4

About (4-acetylphenyl) 5-bromothiophene-2-sulfonate

(4-acetylphenyl) 5-bromothiophene-2-sulfonate (PubChem CID 26946052) has the molecular formula C12H9BrO4S2 and a molecular weight of 361.24 g/mol. Its IUPAC name is (4-acetylphenyl) 5-bromothiophene-2-sulfonate.

Molecular Properties

Compound Name(4-acetylphenyl) 5-bromothiophene-2-sulfonate
PubChem CID26946052
Molecular FormulaC12H9BrO4S2
Molecular Weight361.24 g/mol
Exact Mass359.91
IUPAC Name(4-acetylphenyl) 5-bromothiophene-2-sulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C12H9BrO4S2/c1-8(14)9-2-4-10(5-3-9)17-19(15,16)12-7-6-11(13)18-12/h2-7H,1H3
InChIKeyDFLDOUUWRQBABQ-UHFFFAOYSA-N
XLogP3.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-acetylphenyl) 5-bromothiophene-2-sulfonate 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-carbamoylphenyl) 5-bromothiophene-2-sulfonate
CID 26945610
potassium (4-acetylphenyl) sulfate
CID 23679874
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
(4-acetylphenyl) 2,6-dichlorobenzenesulfonate
CID 26946032
[3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate
CID 32940714
1-(5-bromothiophen-2-yl)sulfonylpropan-2-one
CID 28753742
(4-acetylphenyl) pyridine-3-sulfonate
CID 60548921
(4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
CID 39792029
(4-acetylphenyl) 2-chloroethanesulfonate
CID 13193326
methyl N-(4-acetylphenoxy)sulfonylcarbamate
CID 100917262
N-(4-acetylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 42999460
amino 4-acetylbenzenesulfonate
CID 174903574

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 5-bromothiophene-2-sulfonate?
The IUPAC name of (4-acetylphenyl) 5-bromothiophene-2-sulfonate (CID 26946052) is (4-acetylphenyl) 5-bromothiophene-2-sulfonate.
What is the SMILES notation for (4-acetylphenyl) 5-bromothiophene-2-sulfonate?
The canonical SMILES for (4-acetylphenyl) 5-bromothiophene-2-sulfonate is CC(=O)c1ccc(OS(=O)(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of (4-acetylphenyl) 5-bromothiophene-2-sulfonate?
The InChIKey is DFLDOUUWRQBABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO4S2/c1-8(14)9-2-4-10(5-3-9)17-19(15,16)12-7-6-11(13)18-12/h2-7H,1H3.
What are the key properties of (4-acetylphenyl) 5-bromothiophene-2-sulfonate?
(4-acetylphenyl) 5-bromothiophene-2-sulfonate has a molecular weight of 361.24 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 5-bromothiophene-2-sulfonate is sourced from PubChem (CID 26946052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).