9H-Xanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-7-(((4-methylphenyl)sulfonyl)oxy)-

HCID 337399

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Basic information

CAS: 86456-21-5
Standard SMILES: CCN(CC)CCNc1ccc(CO)c2oc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3c(=O)c12
InChIKey: QFLKRNMJXQIZEE-UHFFFAOYSA-N
Molecular formula: C27H30N2O6S
Average molar mass: 510.6 g/mol
Monoisotopic mass: 510.18245785

Names & identifiers

Preferred name: 9H-Xanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-7-(((4-methylphenyl)sulfonyl)oxy)-
IUPAC: [8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-9-oxoxanthen-2-yl] 4-methylbenzenesulfonate

Names & synonyms

86456-21-5NSC3551879H-Xanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-7-(((4-methylphenyl)sulfonyl)oxy)-NSC 355187NSC-3551878-{[2-(DIETHYLAMINO)ETHYL]AMINO}-5-(HYDROXYMETHYL)-9-OXO-9H-XANTHEN-2-YL 4-METHYLBENZENE-1-SULFONATE9H-Xanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-(hydroxymethyl)-7-[[(4-methylphenyl)sulfonyl]oxy]-ER87UK6YVXSCHEMBL3840633DTXSID10235568[8-(2-diethylaminoethylamino)-5-(hydroxymethyl)-9-oxo-xanthen-2-yl] 4-methylbenzenesulfonate1-[[2-(diethylamino)ethyl]amino]-4-(hydroxymethyl)-7-[[(4-methylphenyl)sulfonyl]oxy]-9h-xanthen-9-one

Database identifiers

CAS: 86456-21-5
PubChem CID: 337399
DTXSID: DTXSID10235568
UNII: ER87UK6YVX

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 114 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 10
Heavy atoms: 36
Formal charge: 0
Complexity: 821

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