Xanthylium, 9-(2-carboxyphenyl)-2,7-dichloro-3,9a-dihydro-6-hydroxy-3-oxo-, methanesulfonate (1:1)

HCID 65225

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Basic information

CAS: 63549-13-3
Standard SMILES: CS(=O)(=O)[O-].O=C1C=C2[O+]=c3cc(O)c(Cl)cc3=C(c3ccccc3C(=O)O)C2C=C1Cl
InChIKey: OISSJWNZYNGCHY-UHFFFAOYSA-N
Molecular formula: C21H14Cl2O8S
Average molar mass: 497.3 g/mol
Monoisotopic mass: 495.978644

Names & identifiers

Preferred name: Xanthylium, 9-(2-carboxyphenyl)-2,7-dichloro-3,9a-dihydro-6-hydroxy-3-oxo-, methanesulfonate (1:1)
IUPAC: 2-(2,7-dichloro-3-hydroxy-6-oxo-8aH-xanthen-10-ium-9-yl)benzoic acid;methanesulfonate

Names & synonyms

63549-13-3Xanthylium, 9-(2-carboxyphenyl)-2,7-dichloro-3,9a-dihydro-6-hydroxy-3-oxo-, methanesulfonateDTXSID20886621Xanthylium, 9-(2-carboxyphenyl)-2,7-dichloro-3,9a-dihydro-6-hydroxy-3-oxo-, methanesulfonate (1:1)Xanthylium, 9-(2-carboxyphenyl)-2,7-dichloro-3,9a-dihydro-6-hydroxy-3-oxo-, methanesulfonate (salt)RefChem:195209DTXCID1010259459-(2-Carboxyphenyl)-2,7-dichloro-6-hydroxy-3-oxo-3,9a-dihydroxanthen-10-ium methanesulfonate

Database identifiers

CAS: 63549-13-3
PubChem CID: 65225
DTXSID: DTXSID20886621

Properties

Computed structural properties

Topological polar surface area: 141 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 32
Formal charge: 0
Complexity: 1,010

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationXanthylium, 9-(2-carboxyphenyl)-2,7-dichloro-3,9a-dihydro-6-hydroxy-3-oxo-, methanesulfonate (1:1): INACTIVE

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