2-{[4-(3-methylphenyl)piperazin-1-yl]sulfonyl}acetic acid

• ChemBase ID: 262957
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(N1CCN(c2cc(ccc2)C)CC1)CC(=O)O
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)S(=O)(=O)CC(=O)O
• InChI: InChI=1S/C13H18N2O4S/c1-11-3-2-4-12(9-11)14-5-7-15(8-6-14)20(18,19)10-13(16)17/h2-4,9H,5-8,10H2,1H3,(H,16,17)
• InChIKey: NOBGXTAUGOMCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3-methylphenyl)piperazin-1-yl]sulfonyl}acetic acid
• IUPAC Traditional name: [4-(3-methylphenyl)piperazin-1-ylsulfonyl]acetic acid
• Synonyms: 2-{[4-(3-methylphenyl)piperazine-1-]sulfonyl}acetic acid

Database IDs

• MDL Number: MFCD13195929
• PubChem SID: 164318867
• PubChem CID: 28773951

CALCULATED PROPERTIES

• Acid pKa: 3.7612536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7692835
• LogD (pH = 7.4): -2.233727
• Log P: 0.79696596
• Molar Refractivity: 75.9061 cm^3
• Polarizability: 29.453474 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%