OBC

2-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

Created:	2015-05-07
Last modified:	2020-06-01

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1 entries where OBC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	3
Bond Count	55
Aromatic Bond Count	18

2D diagram of OBC

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Chemical Component Summary
Name	2-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Systematic Name (OpenEye OEToolkits)	(2-fluorophenyl) (1S,4S,5R)-2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonate
Formula	C₂₄ H₁₉ F O₆ S
Molecular Weight	454.467
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(Oc1ccccc1F)C2CC5OC2C(c3ccc(O)cc3)=C5c4ccc(O)cc4
SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccccc4F)c5ccc(O)cc5
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O)F
Canonical SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccccc4F)c5ccc(O)cc5
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O)F
InChI	InChI	1.03	InChI=1S/C24H19FO6S/c25-18-3-1-2-4-19(18)31-32(28,29)21-13-20-22(14-5-9-16(26)10-6-14)23(24(21)30-20)15-7-11-17(27)12-8-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
InChIKey	InChI	1.03	XRYOAXYWMLONJO-YZUZCNPQSA-N

Related Resource References

Resource Name	Reference
PubChem	118988342

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