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

• ChemBase ID: 228624
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H18N2O4S/c20-17(21)14-5-4-8-16(13-14)24(22,23)19-11-9-18(10-12-19)15-6-2-1-3-7-15/h1-8,13H,9-12H2,(H,20,21)
• InChIKey: XPDAYARHVAIRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01197461
• PubChem SID: 164284534
• PubChem CID: 690611

CALCULATED PROPERTIES

• Acid pKa: 3.764355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6662856
• LogD (pH = 7.4): -0.8645459
• Log P: 2.2500527
• Molar Refractivity: 91.8141 cm^3
• Polarizability: 35.327953 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 2.594

Product Information

• Purity: 95%