Benzenesulfonic acid,3,3'-(4,5,6,7-tetrabromo-3-oxo-1(3H)-isobenzofuranylidene)bis[6-hydroxy-,disodium salt, hydrate (9CI) (123359-42-2)

The Sulfobromophthalein sodium is an organic compound with the formula C₂₀H₈Br₄Na₂O₁₀S₂. The systematic name of this chemical is disodium 3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonate). With the CAS registry number 123359-42-2, it is also named as 3,3'-(4,5,6,7-Tetrabromo-3-oxo-1(3H)-isobenzofuranylidene)bis[6-hydroxybenzenesulfonic Acid] Disodium Salt. Besides, it is a white crystalline powder, which should be stored in a cool, dry palce.

Physical properties about Sulfobromophthalein sodium are: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -1.15; (4)ACD/LogD (pH 7.4): -1.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 170.26 Å².

When you are using this chemical, please be cautious about it as the following:
It may cause sensitisation by inhalation and skin contact. When you are using it, wear suitable protective clothing and gloves and do not breathe dust. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[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
(2)InChI: InChI=1/C20H10Br4O10S2.2Na/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);;/q;2*+1/p-2
(3)InChIKey: GHAFORRTMVIXHS-NUQVWONBAX
(4)Std. InChI: InChI=1S/C20H10Br4O10S2.2Na/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);;/q;2*+1/p-2
(5)Std. InChIKey: GHAFORRTMVIXHS-UHFFFAOYSA-L