11-sulfanylundecyl 2,2,2-trifluoroacetate

• ChemBase ID: 140344
• Molecular Formular: C13H23F3O2S
• Molecular Mass: 300.3807296
• Monoisotopic Mass: 300.13708564
• SMILES: C(CCCCCOC(=O)C(F)(F)F)CCCCCS
• Canonical SMILES: SCCCCCCCCCCCOC(=O)C(F)(F)F
• InChI: InChI=1S/C13H23F3O2S/c14-13(15,16)12(17)18-10-8-6-4-2-1-3-5-7-9-11-19/h19H,1-11H2
• InChIKey: YOZNBMSWVPXLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-sulfanylundecyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: 11-sulfanylundecyl 2,2,2-trifluoroacetate
• Synonyms: 11-Mercaptoundecyl trifluoroacetate; 11-巯基十一烷基三氟乙酸盐

Database IDs

• CAS Number: 138524-05-7
• MDL Number: MFCD09842697
• PubChem SID: 162234588
• PubChem CID: 53345088

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3054395
• LogD (pH = 7.4): 5.3048105
• Log P: 5.3054476
• Molar Refractivity: 72.4609 cm^3
• Polarizability: 27.781706 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 50-51 °C
• Flash Point: >110 °C; >230 °F
• Density: 1.059 g/mL at 25 °C
• Refractive Index: n20/D 1.4294

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H23F3O2S

DETAILS

Sigma Aldrich - 674230

Packaging
50 mg in glass bottle