thiophene-2-sulfonamide

• ChemBase ID: 66712
• Molecular Formular: C4H5NO2S2
• Molecular Mass: 163.218
• Monoisotopic Mass: 162.97617041
• SMILES: c1(cccs1)S(=O)(=O)N
• Canonical SMILES: NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C4H5NO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H,(H2,5,6,7)
• InChIKey: KTFDYVNEGTXQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2-sulfonamide
• IUPAC Traditional name: 2-thiophenesulfonamide
• Synonyms: Thiophene-2-sulfonamide; 2-Thiophenesulfonamide; 2-Thienylsulfonamide; Thiophene-2-sulphonamide; Thiophene-2-sulfonic acid amide; 2-噻吩磺酰胺

Database IDs

• CAS Number: 6339-87-3
• MDL Number: MFCD00185853
• PubChem SID: 162032448
• PubChem CID: 72881

CALCULATED PROPERTIES

• Acid pKa: 8.85112
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52554315
• LogD (pH = 7.4): 0.5123598
• Log P: 0.5257145
• Molar Refractivity: 34.4816 cm^3
• Polarizability: 14.413351 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-141 °C; 142 - 144°C
• Hydrophobicity(logP): 0.179

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: XN0294000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C4H5NO2S2

DETAILS

Sigma Aldrich - 706655

Packaging
1, 5 g in glass bottle