ol

• ChemBase ID: 162350
• Molecular Formular: C12H24NO5S4
• Molecular Mass: 390.58266
• Monoisotopic Mass: 390.05373187
• SMILES: [C@@H]1([C@@H](C(N(C1(C)C)[O])(C)C)CSS(=O)(=O)C)CSS(=O)(=O)C
• Canonical SMILES: [O]N1C(C)(C)[C@H]([C@@H](C1(C)C)CSS(=O)(=O)C)CSS(=O)(=O)C
• InChI: InChI=1S/C12H24NO5S4/c1-11(2)9(7-19-21(5,15)16)10(8-20-22(6,17)18)12(3,4)13(11)14/h9-10H,7-8H2,1-6H3/t9-,10-/m0/s1
• InChIKey: NFNDYHGFJWDPFI-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: HO-1944; 3,4-Bis-(methanethiosulfonylmethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yloxy Radical

Database IDs

• CAS Number: 229621-21-0
• PubChem SID: 162256485
• PubChem CID: 71314088

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.11227845
• LogD (pH = 7.4): 0.11227845
• Log P: 0.11227845
• Molar Refractivity: 92.0971 cm^3
• Polarizability: 38.54221 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: >112°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B485940

A highly reactive thiol-specific cross-linking spin-label.