4-(piperazine-1-sulfonyl)benzoic acid

• ChemBase ID: 114629
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C11H14N2O4S/c14-11(15)9-1-3-10(4-2-9)18(16,17)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H,14,15)
• InChIKey: CQNOYCKJLKZRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-(piperazine-1-sulfonyl)benzoic acid
• Synonyms: 4-(Piperazin-1-ylsulfonyl)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD07687254
• PubChem SID: 162099746
• PubChem CID: 4738872

CALCULATED PROPERTIES

• Acid pKa: 3.5338507
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3065162
• LogD (pH = 7.4): -2.6718976
• Log P: -2.3090172
• Molar Refractivity: 66.0209 cm^3
• Polarizability: 26.174408 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.68

Product Information

• Purity: 95+%
• Salt Data: HCl