3,5-di-tert-butylphenyl trifluoromethanesulfonate

• ChemBase ID: 134722
• Molecular Formular: C15H21F3O3S
• Molecular Mass: 338.3856496
• Monoisotopic Mass: 338.11635019
• SMILES: CC(C)(C)c1cc(cc(c1)OS(=O)(=O)C(F)(F)F)C(C)(C)C
• Canonical SMILES: O=S(=O)(C(F)(F)F)Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C15H21F3O3S/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)21-22(19,20)15(16,17)18/h7-9H,1-6H3
• InChIKey: NMKZEDAODGHHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-di-tert-butylphenyl trifluoromethanesulfonate
• IUPAC Traditional name: 3,5-di-tert-butylphenyl trifluoromethanesulfonate
• Synonyms: 3,5-Di-tert-butylphenyl trifluoromethanesulfonate; 3,5-二叔丁基苯基三氟甲磺酸盐

Database IDs

• CAS Number: 155064-25-8
• MDL Number: MFCD05664301
• PubChem SID: 162228998; 24881427
• PubChem CID: 14938656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.274069
• LogD (pH = 7.4): 6.274069
• Log P: 6.274069
• Molar Refractivity: 78.5736 cm^3
• Polarizability: 30.897356 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 24-29 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H21F3O3S