(1S,2S)/(!R,2R)-2,6-di-tert-butyl-4-[1,2-diphenyl-2-(toluene-4-sulfonyl)ethyl]phenol

SpectraBase Compound ID	BEb74T0aZP4
InChI	InChI=1S/C35H40O3S/c1-24-18-20-28(21-19-24)39(37,38)33(26-16-12-9-13-17-26)31(25-14-10-8-11-15-25)27-22-29(34(2,3)4)32(36)30(23-27)35(5,6)7/h8-23,31,33,36H,1-7H3/t31-,33+/m1/s1
InChIKey	JCCLWIFFNQMDCZ-VTIYRKAUSA-N Google Search
Mol Weight	540.8 g/mol
Molecular Formula	C35H40O3S
Exact Mass	540.269816 g/mol

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SpectraBase Spectrum ID	5PQWgxnLE85
Name	(1S,2S)/(!R,2R)-2,6-di-tert-butyl-4-[1,2-diphenyl-2-(toluene-4-sulfonyl)ethyl]phenol
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	540.269816319 u
Formula	C35H40O3S
InChI	InChI=1S/C35H40O3S/c1-24-18-20-28(21-19-24)39(37,38)33(26-16-12-9-13-17-26)31(25-14-10-8-11-15-25)27-22-29(34(2,3)4)32(36)30(23-27)35(5,6)7/h8-23,31,33,36H,1-7H3/t31-,33+/m1/s1
InChIKey	JCCLWIFFNQMDCZ-VTIYRKAUSA-N
Molecular Weight	540.762 g/mol
SMILES	[C@](S(C=1C=CC(=CC1)C)(=O)=O)([C@@](C1=CC(C(C)(C)C)=C(C(=C1)C(C)(C)C)O)(C=1C=CC=CC1)[H])(C1=CC=CC=C1)[H]
Spectrum/Structure Validation Score (Vapor Phase IR)	0.962823