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

• ChemBase ID: 12989
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: C1N(CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)O)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H16N2O4S/c1-13-6-8-14(9-7-13)19(17,18)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
• InChIKey: GTJAJCVRIVTFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19580-36-0
• MDL Number: MFCD00551821
• PubChem SID: 160976296
• PubChem CID: 781184

CALCULATED PROPERTIES

• Acid pKa: 3.4656005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8776181
• LogD (pH = 7.4): -2.777581
• Log P: -1.818288
• Molar Refractivity: 71.3156 cm^3
• Polarizability: 28.001621 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false