1-[(methanesulfonylsulfanyl)methyl]pyrene

• ChemBase ID: 153168
• Molecular Formular: C18H14O2S2
• Molecular Mass: 326.43256
• Monoisotopic Mass: 326.04352169
• SMILES: CS(=O)(=O)SCc1ccc2ccc3cccc4c3c2c1cc4
• Canonical SMILES: CS(=O)(=O)SCc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C18H14O2S2/c1-22(19,20)21-11-15-8-7-14-6-5-12-3-2-4-13-9-10-16(15)18(14)17(12)13/h2-10H,11H2,1H3
• InChIKey: OXKQGBUJTFUGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(methanesulfonylsulfanyl)methyl]pyrene
• IUPAC Traditional name: 1-[(methanesulfonylsulfanyl)methyl]pyrene
• Synonyms: Pyrene-1-MTS; 1-Pyrenylmethyl Methanethiosulfonate; Methanesulfonothioic acid S-(1-pyrenylmethyl) ester; 1-Pyrenylmethyl methanethiosulfonate

Database IDs

• CAS Number: 384342-65-8
• MDL Number: MFCD01320457
• PubChem SID: 162247307
• PubChem CID: 4250545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.947686
• LogD (pH = 7.4): 3.947686
• Log P: 3.947686
• Molar Refractivity: 92.7899 cm^3
• Polarizability: 40.56949 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO
• Apperance: Off-White to Light Brown Solid
• Melting Point: 122-124°C
• Fluorescence: λex 374 nm; λem 398 nm in 0.1 M phosphate pH 7.0

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Moisture, Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Grade: for fluorescence
• Suitability: corresponds for coupling to thiols
• Empirical Formula (Hill Notation): C18H14O2S2

DETAILS

Toronto Research Chemicals - P990500

A fluoresent compound used for the rapid and selective modification of sulfhydryl groups of enzymes.Fluorescence: max. Abs. 340nm; max. Em. 376nm; e x 10-3: 40

REFERENCES

• Stauffer, D.A., and Karlin, A.: Biochemistry, 33, 6840 (1994)
• Yang, N. et al.: Neuron, 16, 113 (1994)
• Kuner, T. et al.: Neuron, 17, 343 (1996)