2,6-Di-tert-butyl-4-[1-(4-dimethylaminophenyl)-2-phenyl-2-(toluene-4-sulfonyl)ethyl]phenol isomer

SpectraBase Compound ID	H7Tbzn80uzN
InChI	InChI=1S/C37H45NO3S/c1-25-15-21-30(22-16-25)42(40,41)35(27-13-11-10-12-14-27)33(26-17-19-29(20-18-26)38(8)9)28-23-31(36(2,3)4)34(39)32(24-28)37(5,6)7/h10-24,33,35,39H,1-9H3
InChIKey	FMBGMGSWBBTZHJ-UHFFFAOYSA-N Google Search
Mol Weight	583.8 g/mol
Molecular Formula	C37H45NO3S
Exact Mass	583.312015 g/mol

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SpectraBase Spectrum ID	3TzpbQsp9Kh
Name	2,6-di-Tert-butyl-4-[1-(4-dimethylaminophenyl)-2-phenyl-2-(toluene-4-sulfonyl)ethyl]phenol isomer
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	583.312015484 u
Formula	C37H45NO3S
InChI	InChI=1S/C37H45NO3S/c1-25-15-21-30(22-16-25)42(40,41)35(27-13-11-10-12-14-27)33(26-17-19-29(20-18-26)38(8)9)28-23-31(36(2,3)4)34(39)32(24-28)37(5,6)7/h10-24,33,35,39H,1-9H3
InChIKey	FMBGMGSWBBTZHJ-UHFFFAOYSA-N
Molecular Weight	583.831 g/mol
SMILES	C(S(C1=CC=C(C=C1)C)(=O)=O)(C(C1=CC(C(C)(C)C)=C(C(=C1)C(C)(C)C)O)C=1C=CC(=CC1)N(C)C)C1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR)	0.941579