dibutyl(naphthalen-1-yl)-$l^{4}-sulfanyl trifluoromethanesulfonate

• ChemBase ID: 98059
• Molecular Formular: C19H25F3O3S2
• Molecular Mass: 422.5252096
• Monoisotopic Mass: 422.11972132
• SMILES: S(c1cccc2ccccc12)(CCCC)(OS(=O)(=O)C(F)(F)F)CCCC
• Canonical SMILES: CCCCS(c1cccc2c1cccc2)(OS(=O)(=O)C(F)(F)F)CCCC
• InChI: InChI=1S/C19H25F3O3S2/c1-3-5-14-26(15-6-4-2,25-27(23,24)19(20,21)22)18-13-9-11-16-10-7-8-12-17(16)18/h7-13H,3-6,14-15H2,1-2H3
• InChIKey: BXHHDVMDXKHDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl(naphthalen-1-yl)-$l^{4}-sulfanyl trifluoromethanesulfonate
• IUPAC Traditional name: dibutyl(naphthalen-1-yl)-$l^{4}-sulfanyl trifluoromethanesulfonate
• Synonyms: Di-n-butyl(naphthyl)sulphonium triflate

Database IDs

• MDL Number: MFCD04038891
• PubChem SID: 162084525
• PubChem CID: 2782303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.3349
• LogD (pH = 7.4): 7.3349
• Log P: 7.3349
• Molar Refractivity: 102.6996 cm^3
• Polarizability: 42.181793 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 104-105°C

Safety Information

• Storage Warning: Irritant

DETAILS

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