5-[bis(2H3)methylamino]naphthalene-1-sulfonyl chloride

• ChemBase ID: 165370
• Molecular Formular: C12H12ClNO2S
• Molecular Mass: 269.74718
• Monoisotopic Mass: 269.02772731
• SMILES: c1ccc2c(c1S(=O)(=O)Cl)cccc2N(C)C
• Canonical SMILES: CN(c1cccc2c1cccc2S(=O)(=O)Cl)C
• InChI: InChI=1S/C12H12ClNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3
• InChIKey: XPDXVDYUQZHFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[bis(^2H₃)methylamino]naphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 5-[bis(^2H₃)methylamino]naphthalene-1-sulfonyl chloride
• Synonyms: 5-(Dimethylamino-d6)-1-naphthalenesulfonyl Chloride; 1-(Dimethylamino-d6)-5-naphthalenesulfonyl Chloride; DNS Chloride-d6; DNS-Cl-d6; NSC 83616-d6; Dansyl Chloride-d6

Database IDs

• PubChem SID: 162259503
• PubChem CID: 71315170

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9664218
• LogD (pH = 7.4): 3.0163937
• Log P: 3.0170696
• Molar Refractivity: 71.131 cm^3
• Polarizability: 28.667818 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Orange Solid
• Melting Point: 63-65°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D177502

Labelled Dansyl Chloride (D177500). Reagent for fluorescent labelling of amines, amino acids and proteins.

REFERENCES

• Weber, G., et al.: Biochem. J., et al.: 51, 155 (1952)
• Kinoshita, T., et al.: Anal. Biochem., 66,104 (1952)
• Marks, R., et al.: Br. J. Dermatol., 111, 265 (1952)