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

• ChemBase ID: 124246
• Molecular Formular: C12H17ClN2O4S
• Molecular Mass: 320.79238
• Monoisotopic Mass: 320.05975571
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1ccc(C(=O)O)cc1.Cl
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C12H16N2O4S.ClH/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);1H
• InChIKey: ISDZZZCTOJIPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218599
• PubChem CID: 51051962

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

Product Information

• Salt Data: HCl