Basic information
- Name:
Phenol,4,4'-(4,5,6,7-tetrabromo-1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-,monosodium salt (9CI)
- Superlist Name:
- Tetrabromophenol Blue sodium salt
- CAS No.:
108321-10-4
- Molecular Structure:
- Formula:
- C19H5Br8NaO5S
- Molecular Weight:
- 1007.53
- Synonyms:
- Phenol,4,4'-(4,5,6,7-tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-,S,S-dioxide, monosodium salt;Tetrabromophenol Blue monosodium salt;
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Specification
The Tetrabromophenol Blue sodium salt, with CAS registry number 108321-10-4, has the systematic name of sodium 2,3,4,5-tetrabromo-6-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate. And its IUPAC name is the same one. And the chemical formula of this chemical is C19H5Br8NaO5S. This chemical should be stored in cool, dry place.
Physical properties of Tetrabromophenol Blue sodium salt: (1)ACD/LogP: 8.33; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4.76; (4)ACD/LogD (pH 7.4): 4.03; (5)ACD/BCF (pH 5.5): 342.57; (6)ACD/BCF (pH 7.4): 63.38; (7)ACD/KOC (pH 5.5): 220.49; (8)ACD/KOC (pH 7.4): 40.79; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 89.05 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].Br\C3=C\C(=C(/c1cc(Br)c(O)c(Br)c1)c2c(c(Br)c(Br)c(Br)c2Br)S([O-])(=O)=O)\C=C(\Br)C3=O
(2)InChI: InChI=1/C19H6Br8O5S.Na/c20-7-1-5(2-8(21)17(7)28)11(6-3-9(22)18(29)10(23)4-6)12-13(24)14(25)15(26)16(27)19(12)33(30,31)32;/h1-4,28H,(H,30,31,32);/q;+1/p-1
(3)InChIKey: GFMOPDHPAXHAQX-REWHXWOFAP
(4)Std. InChI: InChI=1S/C19H6Br8O5S.Na/c20-7-1-5(2-8(21)17(7)28)11(6-3-9(22)18(29)10(23)4-6)12-13(24)14(25)15(26)16(27)19(12)33(30,31)32;/h1-4,28H,(H,30,31,32);/q;+1/p-1
(5)Std. InChIKey: GFMOPDHPAXHAQX-UHFFFAOYSA-M