Basic information
- Name:
Benzoic acid,2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-, potassium salt (1:3)
- Superlist Name:
- Phenolphthalein disulfate tripotassium salt trihydrate
- CAS No.:
62625-16-5
- Molecular Structure:
![Molecular Structure of 62625-16-5 (Benzoic acid,2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-, potassium salt (1:3))](http://www.lookchem.com/300w/2010/0623/62625-16-5.jpg)
- Formula:
- C20H13K3O11S2
- Molecular Weight:
- 610.74
- Synonyms:
- Benzoicacid, 2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-, tripotassium salt (9CI);Phenolphthalein disulfate tripotassium salt trihydrate;
- EINECS:
- 263-648-5
- Melting Point:
- 230 °C
- Solubility:
- slightly soluble in Water
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Specification
The Phenolphthalein disulfate tripotassium salt trihydrate with the cas number 62625-16-5 is also called Benzoic acid,2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-, potassium salt (1:3). The IUPAC name is tripotassium 2-[hydroxy-bis(4-sulfonatooxyphenyl)methyl]benzoate. Its molecular formula is C20H13K3O11S2.
The properties of the chemical are: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.98; (4)ACD/LogD (pH 7.4): -3.07; (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: 11; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 190.49Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: [K+].[K+].[K+].O=S([O-])(=O)Oc1ccc(cc1)C(O)(c2ccc(OS([O-])(=O)=O)cc2)c3ccccc3C([O-])=O
(2)InChI: InChI=1/C20H16O11S2.3K/c21-19(22)17-3-1-2-4-18(17)20(23,13-5-9-15(10-6-13)30-32(24,25)26)14-7-11-16(12-8-14)31-33(27,28)29;;;/h1-12,23H,(H,21,22)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
(3)InChIKey: PLHSVCWOEHYSHO-DFZHHIFOAH