bis(4-methylbenzene-1-sulfonic acid); piperazine

• ChemBase ID: 110895
• Molecular Formular: C18H26N2O6S2
• Molecular Mass: 430.53884
• Monoisotopic Mass: 430.12322856
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.C1CNCCN1
• Canonical SMILES: N1CCNCC1.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/2C7H8O3S.C4H10N2/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-2-6-4-3-5-1/h2*2-5H,1H3,(H,8,9,10);5-6H,1-4H2
• InChIKey: VSWXBYWBUTUSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-methylbenzene-1-sulfonic acid); piperazine
• IUPAC Traditional name: piperazine bis(para-toluene sulfonate)
• Synonyms: N,N'-PIPERAZINIUMBIS(p-TOLUENE-SULFONATE)

Database IDs

• PubChem SID: 162106465
• PubChem CID: 44135892

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216879

MP Biomedicals Rare Chemical collection