3-(2-bromoacetyl)-5-chlorothiophene-2-sulfonamide

• ChemBase ID: 290411
• Molecular Formular: C6H5BrClNO3S2
• Molecular Mass: 318.5958
• Monoisotopic Mass: 316.85827471
• SMILES: O=S(=O)(c1c(C(=O)CBr)cc(Cl)s1)N
• Canonical SMILES: BrCC(=O)c1cc(sc1S(=O)(=O)N)Cl
• InChI: InChI=1S/C6H5BrClNO3S2/c7-2-4(10)3-1-5(8)13-6(3)14(9,11)12/h1H,2H2,(H2,9,11,12)
• InChIKey: OZESFFKYLOCAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetyl)-5-chlorothiophene-2-sulfonamide
• IUPAC Traditional name: 3-(2-bromoacetyl)-5-chlorothiophene-2-sulfonamide
• Synonyms: 3-(2-Bromoacetyl)-5-chlorothiophene-2-sulfonamide; 3-(2-BROMO-ACETYL)-5-CHLORO-THIOPHENE-2-SULFONIC ACID AMIDE

Database IDs

• CAS Number: 160982-11-6
• MDL Number: MFCD09033310
• PubChem SID: 180675942
• PubChem CID: 9808822

CALCULATED PROPERTIES

• Acid pKa: 7.503247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5724437
• LogD (pH = 7.4): 1.3611648
• Log P: 1.5762417
• Molar Refractivity: 56.5858 cm^3
• Polarizability: 23.241095 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%