N-tert-butyl-5-chlorothiophene-2-sulfonamide

• ChemBase ID: 77051
• Molecular Formular: C8H12ClNO2S2
• Molecular Mass: 253.76938
• Monoisotopic Mass: 252.99979831
• SMILES: S(=O)(=O)(c1ccc(s1)Cl)NC(C)(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(s1)Cl)(C)C
• InChI: InChI=1S/C8H12ClNO2S2/c1-8(2,3)10-14(11,12)7-5-4-6(9)13-7/h4-5,10H,1-3H3
• InChIKey: VPZSRWXWBIVADA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-5-chlorothiophene-2-sulfonamide
• IUPAC Traditional name: N-tert-butyl-5-chlorothiophene-2-sulfonamide
• Synonyms: N-(tert-Butyl)-5-chlorothiophene-2-sulphonamide

Database IDs

• CAS Number: 155731-14-9
• PubChem SID: 162041950
• PubChem CID: 10106323

CALCULATED PROPERTIES

• Acid pKa: 8.194232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5726137
• LogD (pH = 7.4): 2.5165877
• Log P: 2.573391
• Molar Refractivity: 57.1486 cm^3
• Polarizability: 23.698254 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant