[({[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]sulfanyl}(hydroxy)phosphoryl)oxy]phosphonic acid

• ChemBase ID: 4255
• Molecular Formular: C10H20O6P2S
• Molecular Mass: 330.274722
• Monoisotopic Mass: 330.04558262
• SMILES: P(=O)(O)(O)O[P@@](=O)(O)SC/C=C(/C)\CCC=C(C)C
• Canonical SMILES: C/C(=C/CS[P@@](=O)(OP(=O)(O)O)O)/CCC=C(C)C
• InChI: InChI=1S/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7-
• InChIKey: AKIXWSDUEPPMKM-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]sulfanyl}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC Traditional name: {[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]sulfanyl(hydroxy)phosphoryl}oxyphosphonic acid
• Synonyms: S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGENTHIODIPHOSPHATE

Database IDs

• PubChem SID: 46507778; 160967687
• PubChem CID: 46937016

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.013062
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8317225
• LogD (pH = 7.4): -2.5357273
• Log P: 2.451963
• Molar Refractivity: 79.4268 cm^3
• Polarizability: 30.571701 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.59
• LOG S: -2.37
• Solubility (Water): 1.40e+00 g/l

DETAILS

DrugBank - DB04702

Drug information: experimental