(2R)-2-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]-3-(methanesulfonylsulfanyl)propanoic acid

• ChemBase ID: 161049
• Molecular Formular: C11H8F4N4O5S2
• Molecular Mass: 416.3286328
• Monoisotopic Mass: 415.98722426
• SMILES: c1(c(c(c(c(c1F)F)C(=O)N[C@@H](CSS(=O)(=O)C)C(=O)O)F)F)N=[N+]=[N-]
• Canonical SMILES: O=C(c1c(F)c(F)c(c(c1F)F)N=[N+]=[N-])N[C@H](C(=O)O)CSS(=O)(=O)C
• InChI: InChI=1S/C11H8F4N4O5S2/c1-26(23,24)25-2-3(11(21)22)17-10(20)4-5(12)7(14)9(18-19-16)8(15)6(4)13/h3H,2H2,1H3,(H,17,20)(H,21,22)/t3-/m0/s1
• InChIKey: JFNQPHWGTXGNNV-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]-3-(methanesulfonylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]-3-(methanesulfonylsulfanyl)propanoic acid
• Synonyms: N-(4-Azido-2,3,5,6-tetrafluorobenzoyl)-L-cysteine Methanesulfonate; 4-Azido-2,3,5,6-tetrafluorobenzamido-L-cysteine Methanethiosulfonate

Database IDs

• CAS Number: 352000-06-7
• PubChem SID: 162255184
• PubChem CID: 29972464

CALCULATED PROPERTIES

• Acid pKa: 2.4769783
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.778763
• LogD (pH = 7.4): -2.3900638
• Log P: 1.240984
• Molar Refractivity: 82.6703 cm^3
• Polarizability: 30.33488 Å^3
• Polar Surface Area: 129.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: Off- white to beige solid
• Melting Point: 119-122°C

DETAILS

Toronto Research Chemicals - A862000

A trifunctional, photo and thiol reactive reagent.