N-aurio-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide; dicyclohexyl({2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane

• ChemBase ID: 141247
• Molecular Formular: C35H49AuF6NO4PS2
• Molecular Mass: 953.8285902
• Monoisotopic Mass: 953.24105
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)C.C(F)(F)(F)S(=O)(=O)N(S(=O)(=O)C(F)(F)F)[Au]
• Canonical SMILES: [Au]N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.CC(c1cc(cc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)C)C(C)C)C
• InChI: InChI=1S/C33H49P.C2F6NO4S2.Au/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;;/q;-1;+1
• InChIKey: GMVGZINKTXAKDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-aurio-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide; dicyclohexyl({2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane
• IUPAC Traditional name: N-aurio-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide; xphos
• Synonyms: XPhos AuNTf2; 2-Dicyclohexylphosphino-2′,4′,6′-triisopropylbiphenyl gold(I) bis(trifluoromethanesulfonyl)imide; 2-二环己基膦-2′,4′,6′-三异丙基联苯金(I) 双(三氟甲烷磺酰)亚胺

Database IDs

• CAS Number: 934506-10-2
• MDL Number: MFCD10567016
• PubChem SID: 162235482
• PubChem CID: 71310590

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.071707
• LogD (pH = 7.4): 10.197986
• Log P: 10.3948
• Molar Refractivity: 151.7063 cm^3
• Polarizability: 61.180626 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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

Product Information

• Empirical Formula (Hill Notation): C35H49AuF6NO4PS2

DETAILS

Sigma Aldrich - 691674

Application
Gold Catalysts - 21st Century ′Gold Rush′
• Catalyst for isomerization of allenyl carbinol esters, hydroxy- and methoxycyclization, cycloisomerisation of diynes
Packaging
1 g in glass bottle
250 mg in glass bottle