(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

• ChemBase ID: 5068
• Molecular Formular: C16H19O7PS
• Molecular Mass: 386.356621
• Monoisotopic Mass: 386.05891058
• SMILES: c1ccccc1Oc1cc(ccc1)CCC[C@H](P(=O)(O)O)S(=O)(=O)O
• Canonical SMILES: OP(=O)([C@H](S(=O)(=O)O)CCCc1cccc(c1)Oc1ccccc1)O
• InChI: InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
• InChIKey: RCGCZPXSRLLKCK-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
• IUPAC Traditional name: (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
• Synonyms: (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

Database IDs

• PubChem SID: 160968499; 99443891
• PubChem CID: 24748047

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.1094701
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.332863
• LogD (pH = 7.4): -2.4187694
• Log P: 2.2690141
• Molar Refractivity: 92.1113 cm^3
• Polarizability: 36.858334 Å^3
• Polar Surface Area: 121.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.94
• LOG S: -2.86
• Solubility (Water): 5.35e-01 g/l

DETAILS

DrugBank - DB07420

Drug information: experimental