5-chlorothiophene-2-sulfonamide

• ChemBase ID: 10256
• Molecular Formular: C4H4ClNO2S2
• Molecular Mass: 197.66306
• Monoisotopic Mass: 196.93719805
• SMILES: s1c(ccc1Cl)S(=O)(=O)N
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C4H4ClNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)
• InChIKey: RKLQLYBJAZBSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorothiophene-2-sulfonamide
• IUPAC Traditional name: 5-chlorothiophene-2-sulfonamide
• Synonyms: 5-Chlorothiophene-2-sulphonamide; 5-Chlorothiophene-2-sulfonamide; 5-Chlorothiophene-2-sulfonamide; 5-氯噻吩-2-磺酰胺

Database IDs

• CAS Number: 53595-66-7
• MDL Number: MFCD00052584
• PubChem SID: 160973563; 24878625
• PubChem CID: 1241301

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.2467386
• Log P: 1.2957551
• Molar Refractivity: 38.4463 cm^3
• Polarizability: 16.446253 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.263385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2950923

PROPERTIES

Physical Property

• Melting Point: 113-117 °C(lit.); 113-117°C; 115-118°C; 115-118°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36-45; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C4H4ClNO2S2

DETAILS

Sigma Aldrich - 542695

Packaging
1, 5 g in glass bottle