3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-methylbenzenesulfonate

SpectraBase Compound ID	9kGo4CtCVdU
InChI	InChI=1S/C22H22N4O5S/c1-12-7-9-17(10-8-12)32(29,30)31-16-6-4-5-15(11-16)20(18-13(2)23-25-21(18)27)19-14(3)24-26-22(19)28/h4-11,20H,1-3H3,(H2,23,25,27)(H2,24,26,28)
InChIKey	XOCJZYWTWWWCRD-UHFFFAOYSA-N Google Search
Mol Weight	454.5 g/mol
Molecular Formula	C22H22N4O5S
Exact Mass	454.131091 g/mol

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SpectraBase Spectrum ID	D3dY4tiBJ0i
Name	3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-methylbenzenesulfonate
Author	A.V.Yarkov, IPAC, Russia
Copyright	Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
InChI	InChI=1S/C22H22N4O5S/c1-12-7-9-17(10-8-12)32(29,30)31-16-6-4-5-15(11-16)20(18-13(2)23-25-21(18)27)19-14(3)24-26-22(19)28/h4-11,20H,1-3H3,(H2,23,25,27)(H2,24,26,28)
InChIKey	XOCJZYWTWWWCRD-UHFFFAOYSA-N
NMR Offset	15.328
NMR Spectrometer Frequency	300.135
Observed nucleus	1H
Origin	1H_SBI_36227_527
Owner	Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State	soluted
Solvent	DMSO-d6
Source File Reference	VendorID: C30057; Labnumber: PETROV-0418; SBI_ID: SBI-000529
Temperature	318 °C