4-acetamido(1,2,3,4,5,6-13C6)benzene-1-sulfonyl chloride

• ChemBase ID: 159169
• Molecular Formular: C8H8ClNO3S
• Molecular Mass: 239.62794903
• Monoisotopic Mass: 239.01147083
• SMILES: ClS(=O)(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)NC(=O)C
• Canonical SMILES: CC(=O)N[13c]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)/i2+1,3+1,4+1,5+1,7+1,8+1
• InChIKey: GRDXCFKBQWDAJH-CLQMYPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido(1,2,3,4,5,6-^1^3C₆)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-acetamido(1,2,3,4,5,6-^1^3C₆)benzenesulfonyl chloride
• Synonyms: 4-(Acetylamino)-benzene-2,3,5,6-3C6-sulfonyl Chloride; NSC 127860-3C6; 4-[(Acetylamino)phenyl-3C6]sulfonyl chloride; p-Acetamidophenylsulfonyl-3C6 chloride; 4-N-Acetylaminobenzene-13C6-sulfonyl Chloride

Database IDs

• CAS Number: 1216418-07-3
• PubChem SID: 162253304
• PubChem CID: 46779958

CALCULATED PROPERTIES

• Acid pKa: 13.388176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1572592
• LogD (pH = 7.4): 1.1572587
• Log P: 1.1572592
• Molar Refractivity: 55.1152 cm^3
• Polarizability: 21.34403 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-White Solid

REFERENCES

• Tashiro, T., et al.: Bioorg. Med. Chem., 16, 8896 (2008)
• Alcalde, E., et al.: J. Med. Chem., 52, 675 (2008)