{4-[(S)-2-hydroxybenzenesulfinyl]butyl}phosphonic acid

• ChemBase ID: 5555
• Molecular Formular: C10H15O5PS
• Molecular Mass: 278.261861
• Monoisotopic Mass: 278.03778121
• SMILES: OP(=O)(O)CCCC[S@](=O)c1ccccc1O
• Canonical SMILES: O=[S@](c1ccccc1O)CCCCP(=O)(O)O
• InChI: InChI=1S/C10H15O5PS/c11-9-5-1-2-6-10(9)17(15)8-4-3-7-16(12,13)14/h1-2,5-6,11H,3-4,7-8H2,(H2,12,13,14)/t17-/m0/s1
• InChIKey: FFIGWLBWBXCVHW-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(S)-2-hydroxybenzenesulfinyl]butyl}phosphonic acid
• IUPAC Traditional name: 4-[(S)-2-hydroxybenzenesulfinyl]butylphosphonic acid
• Synonyms: 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID

Database IDs

• PubChem SID: 99444396; 160968983
• PubChem CID: 46937110

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.829262
• LogD (pH = 7.4): -1.9518363
• Log P: 0.4604851
• Molar Refractivity: 67.2155 cm^3
• Polarizability: 26.188087 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 1.8105587
• H Acceptors: 5
• H Donor: 3

ALOGPS 2.1

• Log P: 0.74
• LOG S: -1.26
• Solubility (Water): 1.54e+01 g/l

DETAILS

DrugBank - DB07925

Drug information: experimental