5-tert-butylthiophene-2-sulfonamide

• ChemBase ID: 238848
• Molecular Formular: C8H13NO2S2
• Molecular Mass: 219.32432
• Monoisotopic Mass: 219.03877066
• SMILES: S(=O)(=O)(c1sc(cc1)C(C)(C)C)N
• Canonical SMILES: CC(c1ccc(s1)S(=O)(=O)N)(C)C
• InChI: InChI=1S/C8H13NO2S2/c1-8(2,3)6-4-5-7(12-6)13(9,10)11/h4-5H,1-3H3,(H2,9,10,11)
• InChIKey: BVMUUMYMJQJIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butylthiophene-2-sulfonamide
• IUPAC Traditional name: 5-tert-butylthiophene-2-sulfonamide
• Synonyms: 5-tert-butylthiophene-2-sulfonamide

Database IDs

• MDL Number: MFCD22565851
• PubChem SID: 164294758
• PubChem CID: 15669316

CALCULATED PROPERTIES

• Acid pKa: 9.073849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2031076
• LogD (pH = 7.4): 2.1951516
• Log P: 2.20321
• Molar Refractivity: 52.9316 cm^3
• Polarizability: 21.623047 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.005

Product Information

• Purity: 95%