5-[1-(2-methylpropanamido)ethyl]thiophene-2-sulfonyl chloride

• ChemBase ID: 284971
• Molecular Formular: C10H14ClNO3S2
• Molecular Mass: 295.80606
• Monoisotopic Mass: 295.01036299
• SMILES: S(=O)(=O)(c1sc(cc1)C(NC(=O)C(C)C)C)Cl
• Canonical SMILES: CC(c1ccc(s1)S(=O)(=O)Cl)NC(=O)C(C)C
• InChI: InChI=1S/C10H14ClNO3S2/c1-6(2)10(13)12-7(3)8-4-5-9(16-8)17(11,14)15/h4-7H,1-3H3,(H,12,13)
• InChIKey: KXJYCPFXJIVHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-methylpropanamido)ethyl]thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-[1-(2-methylpropanamido)ethyl]thiophene-2-sulfonyl chloride
• Synonyms: 5-[1-(2-methylpropanamido)ethyl]thiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD09803796
• PubChem SID: 180670502
• PubChem CID: 24688490

CALCULATED PROPERTIES

• Acid pKa: 12.27366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.603138
• LogD (pH = 7.4): 2.6031332
• Log P: 2.6031384
• Molar Refractivity: 67.8394 cm^3
• Polarizability: 27.44145 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): -0.229

Product Information

• Purity: 95%