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

• ChemBase ID: 258985
• Molecular Formular: C8H10ClNO3S2
• Molecular Mass: 267.7529
• Monoisotopic Mass: 266.97906287
• SMILES: S(=O)(=O)(c1sc(cc1)CCNC(=O)C)Cl
• Canonical SMILES: CC(=O)NCCc1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H10ClNO3S2/c1-6(11)10-5-4-7-2-3-8(14-7)15(9,12)13/h2-3H,4-5H2,1H3,(H,10,11)
• InChIKey: LLOAGGVBAJUORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09807567
• PubChem SID: 164314895
• PubChem CID: 24688534

CALCULATED PROPERTIES

• Molar Refractivity: 59.0846 cm^3
• Polarizability: 23.808613 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.492839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2317023
• LogD (pH = 7.4): 1.2317021
• Log P: 1.2317024

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): -1.307

Product Information

• Purity: 95%