2-(2,7-dichloro-3-hydroxy-6-oxo-8aH-xanthen-10-ium-9-yl)benzoic acidmethanesulfonate

2-(2,7-dichloro-3-hydroxy-6-oxo-8aH-xanthen-10-ium-9-yl)benzoic acid;methanesulfonate

CAS: 63549-13-3

Molecular Formula	`C21H14Cl2O8S`
Molecular Weight	497.3 g/mol
Topological Polar Surface Area	141.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	7
Rotatable Bonds	2
Exact Mass	495.97864
Heavy Atoms	32
Complexity	1010.0

Chemical Identifiers

CAS Number	63549-13-3
SMILES	`CS(=O)(=O)[O-].C1=CC=C(C(=C1)C2=C3C=C(C(=CC3=[O+]C4=CC(=O)C(=CC42)Cl)O)Cl)C(=O)O`
InChIKey	`OISSJWNZYNGCHY-UHFFFAOYSA-N`

📖 Product Overview

2-(2,7-dichloro-3-hydroxy-6-oxo-8aH-xanthen-10-ium-9-yl)benzoic acidmethanesulfonate (CAS: 63549-13-3) is a chemical compound with molecular formula C21H14Cl2O8S and molecular weight 497.3 g/mol. Its IUPAC systematic name is 2-(2,7-dichloro-3-hydroxy-6-oxo-8aH-xanthen-10-ium-9-yl)benzoic acid;methanesulfonate. Topological Polar Surface Area 141.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7 Rotatable Bonds 2 Exact Mass 495.97864 Heavy Atoms 32 Complexity 1010.0 InChI Key: OISSJWNZYNGCHY-UHFFFAOYSA-N. SMILES: CS(=O)(=O)[O-].C1=CC=C(C(=C1)C2=C3C=C(C(=CC3=[O+]C4=CC(=O)C(=CC42)Cl)O)Cl)C(=O)O.

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