5-(1-acetamidoethyl)thiophene-2-sulfonyl chloride

• ChemBase ID: 262167
• Molecular Formular: C8H10ClNO3S2
• Molecular Mass: 267.7529
• Monoisotopic Mass: 266.97906287
• SMILES: S(=O)(=O)(c1sc(cc1)C(NC(=O)C)C)Cl
• Canonical SMILES: CC(=O)NC(c1ccc(s1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H10ClNO3S2/c1-5(10-6(2)11)7-3-4-8(14-7)15(9,12)13/h3-5H,1-2H3,(H,10,11)
• InChIKey: VWYNRXTXBQRGJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-acetamidoethyl)thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-(1-acetamidoethyl)thiophene-2-sulfonyl chloride
• Synonyms: 5-(1-acetamidoethyl)thiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD09804592
• PubChem SID: 164318077
• PubChem CID: 24689365

CALCULATED PROPERTIES

• Acid pKa: 13.167955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3596162
• LogD (pH = 7.4): 1.3596156
• Log P: 1.3596163
• Molar Refractivity: 58.638 cm^3
• Polarizability: 23.808207 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.067

Product Information

• Purity: 95%