3-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 228586
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H16N2O4S/c1-13-5-7-14(8-6-13)19(17,18)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16)
• InChIKey: VJVSNPXBBRHNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 3-(4-methylpiperazin-1-ylsulfonyl)benzoic acid
• Synonyms: 3-(4-Methyl-piperazine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD02725037
• PubChem SID: 164284496
• PubChem CID: 1081456

CALCULATED PROPERTIES

• Acid pKa: 3.650637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7344637
• LogD (pH = 7.4): -2.7117999
• Log P: -1.6770207
• Molar Refractivity: 71.3156 cm^3
• Polarizability: 28.001019 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): -0.508

Product Information

• Purity: 95%