pentafluorophenyl 2-(acetylsulfanyl)acetate

• ChemBase ID: 158476
• Molecular Formular: C10H5F5O3S
• Molecular Mass: 300.201916
• Monoisotopic Mass: 299.98795612
• SMILES: CC(=O)SCC(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(Oc1c(F)c(F)c(c(c1F)F)F)CSC(=O)C
• InChI: InChI=1S/C10H5F5O3S/c1-3(16)19-2-4(17)18-10-8(14)6(12)5(11)7(13)9(10)15/h2H2,1H3
• InChIKey: VAVNEUKAWUEHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 2-(acetylsulfanyl)acetate
• IUPAC Traditional name: pentafluorophenyl 2-(acetylsulfanyl)acetate
• Synonyms: Pentafluorophenyl S-acetylthioglycolate; Pentafluorophenyl (acetylthio)acetate; S-Acetylthioglycolic acid pentafluorophenyl ester; 五氟苯基(乙酰巯基)乙酸酯; S-乙酰基巯基乙酸五氟苯酯

Database IDs

• CAS Number: 129815-48-1
• MDL Number: MFCD00276401
• Beilstein Number: 8073766
• PubChem SID: 162252612; 24846410
• PubChem CID: 3569623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3611894
• LogD (pH = 7.4): 2.3611894
• Log P: 2.3611894
• Molar Refractivity: 55.5694 cm^3
• Polarizability: 20.85105 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C10H5F5O3S

DETAILS

Sigma Aldrich - 09778

Other Notes
Reagent for modifying resin-bound, protected peptides1