[(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-yl]phosphonic acid

• ChemBase ID: 5522
• Molecular Formular: C10H13O4PS
• Molecular Mass: 260.246581
• Monoisotopic Mass: 260.02721653
• SMILES: P(=O)(O)(O)/C=C/CCSc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1SCC/C=C/P(=O)(O)O
• InChI: InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+
• InChIKey: GHNIEXOPSISMGX-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-yl]phosphonic acid
• IUPAC Traditional name: (1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-ylphosphonic acid
• Synonyms: 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID

Database IDs

• PubChem SID: 160968950; 99444361
• PubChem CID: 444721

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6225474
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2599762
• LogD (pH = 7.4): -0.8360913
• Log P: 1.485938
• Molar Refractivity: 66.1239 cm^3
• Polarizability: 25.328669 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.24
• LOG S: -2.26
• Solubility (Water): 1.44e+00 g/l

DETAILS

DrugBank - DB07890

Drug information: experimental