5-acetamidonaphthalene-1-sulfonyl chloride

• ChemBase ID: 158930
• Molecular Formular: C12H10ClNO3S
• Molecular Mass: 283.7307
• Monoisotopic Mass: 283.00699187
• SMILES: c1cc(c2c(c1)c(ccc2)S(=O)(=O)Cl)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cccc2c1cccc2S(=O)(=O)Cl
• InChI: InChI=1S/C12H10ClNO3S/c1-8(15)14-11-6-2-5-10-9(11)4-3-7-12(10)18(13,16)17/h2-7H,1H3,(H,14,15)
• InChIKey: SCMTYCKLUSZRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamidonaphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 5-acetamidonaphthalene-1-sulfonyl chloride
• Synonyms: 1-Acetamido-5-naphthalenesulfonyl Chloride; 5-(Acetylamino)-1-naphthalenesulfonyl Chloride; 5-Acetamidonaphthalene-1-sulfonyl Chloride

Database IDs

• CAS Number: 52218-37-8
• PubChem SID: 162253065
• PubChem CID: 5010306

CALCULATED PROPERTIES

• Acid pKa: 13.571955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.146736
• LogD (pH = 7.4): 2.1467357
• Log P: 2.146736
• Molar Refractivity: 71.5654 cm^3
• Polarizability: 28.744427 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Chloroform; DMSO
• Apperance: Beige to Yellow Solid
• Melting Point: >188°C dec.

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 98%

REFERENCES

• Bradbury, R., et al.: J. Med. Chem., 40, 996 (1997)