ol

• ChemBase ID: 176122
• Molecular Formular: C11H20NO3S2
• Molecular Mass: 278.4114
• Monoisotopic Mass: 278.08846051
• SMILES: N1(C(C(=C(C1(C)C)C)CSS(=O)(=O)C)(C)C)[O]
• Canonical SMILES: CC1=C(CSS(=O)(=O)C)C(N(C1(C)C)[O])(C)C
• InChI: InChI=1S/C11H20NO3S2/c1-8-9(7-16-17(6,14)15)11(4,5)12(13)10(8,2)3/h7H2,1-6H3
• InChIKey: OSXLHVZHGKDLMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 2,5-Dihydro-2,2,3,5,5-pentamethyl-4-[[(methylsulfonyl)thio]methyl]-1H-pyrrol-1-yloxy; (1-Oxyl-2,2,3,5,5-pentamethyl-Δ3-pyrroline-3-methyl) Methanethiosulfonate

Database IDs

• CAS Number: 339072-96-7
• PubChem SID: 164232032
• PubChem CID: 71751412

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89731294
• LogD (pH = 7.4): 0.89731294
• Log P: 0.89731294
• Molar Refractivity: 71.39 cm^3
• Polarizability: 29.068956 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O872370

A highly reactive spin-label.

REFERENCES

• Mandel, A., et al.: Biochemistry, 35, 16009 (1996)
• Barnes, J., et al.: Biophys. J., 76, 3298 (1996)