5-[2-(2,2-dimethylpropanamido)ethyl]thiophene-2-sulfonyl chloride

• ChemBase ID: 245765
• Molecular Formular: C11H16ClNO3S2
• Molecular Mass: 309.83264
• Monoisotopic Mass: 309.02601306
• SMILES: S(=O)(=O)(c1sc(cc1)CCNC(=O)C(C)(C)C)Cl
• Canonical SMILES: O=C(C(C)(C)C)NCCc1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H16ClNO3S2/c1-11(2,3)10(14)13-7-6-8-4-5-9(17-8)18(12,15)16/h4-5H,6-7H2,1-3H3,(H,13,14)
• InChIKey: CJBVZTQMDCRUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09812841
• PubChem SID: 164301675
• PubChem CID: 24688786

CALCULATED PROPERTIES

• Acid pKa: 13.768186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.031238
• LogD (pH = 7.4): 3.0312388
• Log P: 3.0312388
• Molar Refractivity: 72.787 cm^3
• Polarizability: 29.262997 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.07

Product Information

• Purity: 95%