potassium (1R)-1-[bis(potassiooxy)phosphoryl]-4-(4-phenylphenyl)butane-1-sulfonate

• ChemBase ID: 5072
• Molecular Formular: C16H16K3O6PS
• Molecular Mass: 484.628301
• Monoisotopic Mass: 483.9316409
• SMILES: c1ccccc1c1ccc(cc1)CCC[C@H](P(=O)(O[K])O[K])S(=O)(=O)O[K]
• Canonical SMILES: [K]OS(=O)(=O)[C@@H](P(=O)(O[K])O[K])CCCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3/t16-;;;/m1.../s1
• InChIKey: LBNUOQAEVSXSSE-UFRNLTNDSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (1R)-1-[bis(potassiooxy)phosphoryl]-4-(4-phenylphenyl)butane-1-sulfonate
• IUPAC Traditional name: potassium (1R)-1-(dipotassiooxyphosphoryl)-4-(4-phenylphenyl)butane-1-sulfonate
• Synonyms: tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate

Database IDs

• PubChem SID: 160968503; 99443895
• PubChem CID: 46937072

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0685
• LogD (pH = 7.4): 5.0685
• Log P: 5.0685
• Molar Refractivity: 87.3635 cm^3
• Polarizability: 44.791203 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.89
• LOG S: -2.53
• Solubility (Water): 1.42e+00 g/l

DETAILS

DrugBank - DB07424

Drug information: experimental