Dibenzo[b,d]thiepin-6,6(7H)-dicarboxylic acid, 7-phenyl-, dimethyl ester

SpectraBase Compound ID	HVQbxapIO6w
InChI	InChI=1S/C24H20O4S/c1-27-22(25)24(23(26)28-2)21(16-10-4-3-5-11-16)19-14-7-6-12-17(19)18-13-8-9-15-20(18)29-24/h3-15,21H,1-2H3
InChIKey	UEZGABNXSNNPSY-UHFFFAOYSA-N Google Search
Mol Weight	404.48 g/mol
Molecular Formula	C24H20O4S
Exact Mass	404.10823 g/mol

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SpectraBase Spectrum ID	I9uwfg0Yq4m
Name	Dibenzo[B,D]thiepin-6,6(7H)-dicarboxylic acid, 7-phenyl-, dimethyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	404.108230294 u
Formula	C24H20O4S
InChI	InChI=1S/C24H20O4S/c1-27-22(25)24(23(26)28-2)21(16-10-4-3-5-11-16)19-14-7-6-12-17(19)18-13-8-9-15-20(18)29-24/h3-15,21H,1-2H3
InChIKey	UEZGABNXSNNPSY-UHFFFAOYSA-N
Molecular Weight	404.480 g/mol
SMILES	C1(SC=2C(=CC=CC2)C=2C(C1C=1C=CC=CC1)=CC=CC2)(C(=O)OC)C(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.91357