5-bromothiophene-2-sulfonamide

• ChemBase ID: 8517
• Molecular Formular: C4H4BrNO2S2
• Molecular Mass: 242.11406
• Monoisotopic Mass: 240.88668237
• SMILES: c1cc(sc1S(=O)(=O)N)Br
• Canonical SMILES: Brc1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C4H4BrNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)
• InChIKey: WXJQQLDICAOBJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromothiophene-2-sulfonamide
• IUPAC Traditional name: 5-bromothiophene-2-sulfonamide
• Synonyms: 5-Bromothiophene-2-sulphonamide; 5-Bromothiophene-2-sulfonamide; 5-Bromothiophene-2-sulfonamide; 5-Bromothiophene-2-sulfonylamine; 5-Bromo-thiophene-2-sulfonic acid amide; 5-溴噻吩-2-磺酰胺

Database IDs

• CAS Number: 53595-65-6
• MDL Number: MFCD00067990
• PubChem SID: 24878630; 160971824
• PubChem CID: 1241304

CALCULATED PROPERTIES

• Acid pKa: 8.183829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4596672
• LogD (pH = 7.4): 1.4023948
• Log P: 1.4604632
• Molar Refractivity: 41.2643 cm^3
• Polarizability: 17.528316 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-137°C; 138-142 °C(lit.); 138-142°C; 138-142°C
• Hydrophobicity(logP): 1.179

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H4BrNO2S2

DETAILS

Sigma Aldrich - 542741

Packaging
1 g in glass bottle