pentafluorophenyl 5-(dimethylamino)naphthalene-1-sulfonate

• ChemBase ID: 40676
• Molecular Formular: C18H12F5NO3S
• Molecular Mass: 417.349796
• Monoisotopic Mass: 417.04580535
• SMILES: S(=O)(=O)(Oc1c(c(c(c(c1F)F)F)F)F)c1c2c(c(N(C)C)ccc2)ccc1
• Canonical SMILES: CN(c1cccc2c1cccc2S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F)C
• InChI: InChI=1S/C18H12F5NO3S/c1-24(2)11-7-3-6-10-9(11)5-4-8-12(10)28(25,26)27-18-16(22)14(20)13(19)15(21)17(18)23/h3-8H,1-2H3
• InChIKey: MSIKOYZKWLXDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 5-(dimethylamino)naphthalene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl 5-(dimethylamino)naphthalene-1-sulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 5-(dimethylamino)-1-naphthalenesulfonate; 2,3,4,5,6-Pentafluorophenyl 5-(dimethylamino)-1-naphthalenesulphonate

Database IDs

• CAS Number: 7243-06-3
• MDL Number: MFCD06659540
• PubChem SID: 162045439
• PubChem CID: 2783232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.95406
• LogD (pH = 7.4): 5.000477
• Log P: 5.001102
• Molar Refractivity: 92.9012 cm^3
• Polarizability: 35.696384 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C; 97-99°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%