Benzoic acid,2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-, potassium salt (1:3) (62625-16-5)

Identification
Name:	Benzoic acid,2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-, potassium salt (1:3)
Synonyms:	Benzoicacid, 2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-, tripotassium salt (9CI);Phenolphthalein disulfate tripotassium salt trihydrate;
CAS:	62625-16-5
EINECS:	263-648-5
Molecular Formula:	C₂₀H₁₃K₃O₁₁S₂
Molecular Weight:	664.77
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
Molecular Structure:
Properties
Stability:	Stable under normal temperatures and pressures.
Water Solubility:	SLIGHTLY SOLUBLE
Solubility:	slightly soluble in Water
Appearance:	white powder.
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
Storage Temperature:	−20°C
Safety Data

Benzoic acid,2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-, potassium salt (1:3) (62625-16-5)

Other Product