N-tert-butylthiophene-2-sulfonamide

• ChemBase ID: 66801
• Molecular Formular: C8H13NO2S2
• Molecular Mass: 219.32432
• Monoisotopic Mass: 219.03877066
• SMILES: c1(cccs1)S(=O)(=O)NC(C)(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cccs1)(C)C
• InChI: InChI=1S/C8H13NO2S2/c1-8(2,3)9-13(10,11)7-5-4-6-12-7/h4-6,9H,1-3H3
• InChIKey: CLKMBGGZGFULOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butylthiophene-2-sulfonamide
• IUPAC Traditional name: N-tert-butylthiophene-2-sulfonamide
• Synonyms: N-tert-Butyl-2-thiophenesulfonamide; N-(tert-Butyl)thiophene-2-sulphonamide

Database IDs

• CAS Number: 100342-30-1
• MDL Number: MFCD02047252
• PubChem SID: 162032537
• PubChem CID: 765814

CALCULATED PROPERTIES

• Polarizability: 21.699726 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.781692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8031491
• LogD (pH = 7.4): 1.7877324
• Log P: 1.8033502
• Molar Refractivity: 53.1839 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%