5-[2-(3-methylbutanamido)ethyl]thiophene-2-sulfonyl chloride

• ChemBase ID: 245764
• Molecular Formular: C11H16ClNO3S2
• Molecular Mass: 309.83264
• Monoisotopic Mass: 309.02601306
• SMILES: S(=O)(=O)(c1sc(cc1)CCNC(=O)CC(C)C)Cl
• Canonical SMILES: CC(CC(=O)NCCc1ccc(s1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C11H16ClNO3S2/c1-8(2)7-10(14)13-6-5-9-3-4-11(17-9)18(12,15)16/h3-4,8H,5-7H2,1-2H3,(H,13,14)
• InChIKey: OQTLUUPZFGTFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methylbutanamido)ethyl]thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-[2-(3-methylbutanamido)ethyl]thiophene-2-sulfonyl chloride
• Synonyms: 5-[2-(3-methylbutanamido)ethyl]thiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD09803821
• PubChem SID: 164301674
• PubChem CID: 24688936

CALCULATED PROPERTIES

• Acid pKa: 13.861554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6638255
• LogD (pH = 7.4): 2.663826
• Log P: 2.663826
• Molar Refractivity: 72.8611 cm^3
• Polarizability: 29.262997 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.15

Product Information

• Purity: 95%