N-{2-[5-(2-chloroacetyl)thiophen-2-yl]ethyl}methanesulfonamide

• ChemBase ID: 250879
• Molecular Formular: C9H12ClNO3S2
• Molecular Mass: 281.77948
• Monoisotopic Mass: 280.99471293
• SMILES: S(=O)(=O)(NCCc1sc(cc1)C(=O)CCl)C
• Canonical SMILES: ClCC(=O)c1ccc(s1)CCNS(=O)(=O)C
• InChI: InChI=1S/C9H12ClNO3S2/c1-16(13,14)11-5-4-7-2-3-9(15-7)8(12)6-10/h2-3,11H,4-6H2,1H3
• InChIKey: KIAJMSOJMQWKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(2-chloroacetyl)thiophen-2-yl]ethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[5-(2-chloroacetyl)thiophen-2-yl]ethyl}methanesulfonamide
• Synonyms: N-{2-[5-(2-chloroacetyl)thien-2-yl]ethyl}methanesulfonamide

Database IDs

• MDL Number: MFCD07692315
• PubChem SID: 164306789
• PubChem CID: 7131602

CALCULATED PROPERTIES

• Acid pKa: 11.337347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84187245
• LogD (pH = 7.4): 0.8418285
• Log P: 0.841873
• Molar Refractivity: 64.2716 cm^3
• Polarizability: 25.568317 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.557

Product Information

• Purity: 95%