sodium 1-[3-(carbamoyloxy)-2-(sulfonatooxy)(2H5)propoxy]-2-methoxybenzene

• ChemBase ID: 172722
• Molecular Formular: C11H14NNaO8S
• Molecular Mass: 343.28553
• Monoisotopic Mass: 343.03378169
• SMILES: c1(ccccc1OCC(COC(=O)N)OS(=O)(=O)[O-])OC.[Na+]
• Canonical SMILES: COc1ccccc1OCC(OS(=O)(=O)[O-])COC(=O)N.[Na+]
• InChI: InChI=1S/C11H15NO8S.Na/c1-17-9-4-2-3-5-10(9)18-6-8(7-19-11(12)13)20-21(14,15)16;/h2-5,8H,6-7H2,1H3,(H2,12,13)(H,14,15,16);/q;+1/p-1
• InChIKey: FYHFYAQEVOZTLQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-[3-(carbamoyloxy)-2-(sulfonatooxy)(^2H₅)propoxy]-2-methoxybenzene
• IUPAC Traditional name: sodium 1-[3-(carbamoyloxy)-2-(sulfonatooxy)(^2H₅)propoxy]-2-methoxybenzene
• Synonyms: 3-(2-Methoxyphenoxy)-1,2-propanediol-d5 1-Carbamate 2-(Hydrogen Sulfate) Sodium Salt; Methocarbamol-O-sulfate-d5 Sodium Salt

Database IDs

• PubChem SID: 164228632
• PubChem CID: 71749989

CALCULATED PROPERTIES

• Acid pKa: -1.8847048
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8763626
• LogD (pH = 7.4): -1.8763667
• Log P: 0.50003195
• Molar Refractivity: 67.9375 cm^3
• Polarizability: 28.292196 Å^3
• Polar Surface Area: 137.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M225972

A labelled metabolite of Methocarbamol (M225950).