{3-[(2R,3R)-1-(dimethylamino)-2-methyl(4,4,5,5,5-2H5)pentan-3-yl]phenyl}oxidanesulfonic acid

• ChemBase ID: 178081
• Molecular Formular: C14H23NO4S
• Molecular Mass: 301.40172
• Monoisotopic Mass: 301.13477922
• SMILES: c1(cccc(c1)[C@@H]([C@H](CN(C)C)C)CC)OS(=O)(=O)O
• Canonical SMILES: CC[C@@H](c1cccc(c1)OS(=O)(=O)O)[C@H](CN(C)C)C
• InChI: InChI=1S/C14H23NO4S/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(9-12)19-20(16,17)18/h6-9,11,14H,5,10H2,1-4H3,(H,16,17,18)/t11-,14+/m0/s1
• InChIKey: HPEFZESOUVTBSA-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2R,3R)-1-(dimethylamino)-2-methyl(4,4,5,5,5-^2H₅)pentan-3-yl]phenyl}oxidanesulfonic acid
• IUPAC Traditional name: {3-[(2R,3R)-1-(dimethylamino)-2-methyl(4,4,5,5,5-^2H₅)pentan-3-yl]phenyl}oxidanesulfonic acid
• Synonyms: 3-[(1R,2R)-3-(Dimethylamino)-1-(ethyl-d5)-2-methylpropyl]phenol 1-(Hydrogen Sulfate); Tapentadol-d5 O-Sulfate

Database IDs

• CAS Number: 1346598-84-2
• PubChem SID: 164233991
• PubChem CID: 71752328

CALCULATED PROPERTIES

• Acid pKa: -1.6647043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4877433
• LogD (pH = 7.4): 1.4862663
• Log P: 1.4877607
• Molar Refractivity: 79.5506 cm^3
• Polarizability: 31.802624 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T007222

A labelled metabolite of Tapentadol (T007200).