B69

tripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphonatobutane-1-sulfonate

Created:2007-11-15
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count1
Bond Count56
Aromatic Bond Count13
2D diagram of B69

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Chemical Component Summary

Nametripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphonatobutane-1-sulfonate
Systematic Name (OpenEye OEToolkits)n/a
FormulaC20 H24 K3 O6 P S
Molecular Weight540.735
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[K]OP(=O)(O[K])C(CCCc1ccc(cc1)c2ccc(cc2)CCCC)S(=O)(=O)O[K]
SMILESCACTVS3.341CCCCc1ccc(cc1)c2ccc(CCC[CH]([P](=O)(O[K])O[K])[S](=O)(=O)O[K])cc2
SMILESOpenEye OEToolkits1.5.0CCCCc1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O[K])O[K])S(=O)(=O)O[K]
Canonical SMILESCACTVS3.341 CCCCc1ccc(cc1)c2ccc(CCC[C@H]([P](=O)(O[K])O[K])[S](=O)(=O)O[K])cc2
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCc1ccc(cc1)c2ccc(cc2)CCC[C@H](P(=O)(O[K])O[K])S(=O)(=O)O[K]
InChIInChI1.03 InChI=1S/C20H27O6PS.3K/c1-2-3-5-16-8-12-18(13-9-16)19-14-10-17(11-15-19)6-4-7-20(27(21,22)23)28(24,25)26;;;/h8-15,20H,2-7H2,1H3,(H2,21,22,23)(H,24,25,26);;;/q;3*+1/p-3/t20-;;;/m1.../s1
InChIKeyInChI1.03 MZUUWLQAPQOTAR-BOPOOPDGSA-K

Related Resource References

Resource NameReference
PubChem 53316617, 49866670