BSP

3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION

Created:	1999-07-08
Last modified:	2021-03-01

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1 entries where BSP is found as a standalone ligand

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Chemical Details
Formal Charge	-2
Atom Count	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	18

2D diagram of BSP

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Chemical Component Summary
Name	3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION
Synonyms	BROMOSULFALEIN
Systematic Name (OpenEye OEToolkits)	2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonato-phenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate
Formula	C₂₀ H₈ Br₄ O₁₀ S₂
Molecular Weight	792.018
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-]S(=O)(=O)c1c(O)ccc(c1)C3(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)S([O-])(=O)=O
SMILES	CACTVS	3.341	Oc1ccc(cc1[S]([O-])(=O)=O)C2(OC(=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)[S]([O-])(=O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1C2(c3c(c(c(c(c3Br)Br)Br)Br)C(=O)O2)c4ccc(c(c4)S(=O)(=O)[O-])O)S(=O)(=O)[O-])O
Canonical SMILES	CACTVS	3.341	Oc1ccc(cc1[S]([O-])(=O)=O)C2(OC(=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)[S]([O-])(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1C2(c3c(c(c(c(c3Br)Br)Br)Br)C(=O)O2)c4ccc(c(c4)S(=O)(=O)[O-])O)S(=O)(=O)[O-])O
InChI	InChI	1.03	InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2
InChIKey	InChI	1.03	OHTXTCNTQJFRIG-UHFFFAOYSA-L

Related Resource References

Resource Name	Reference
PubChem	3533588
ChEBI	CHEBI:63832

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