4-(piperazine-1-sulfonyl)benzoic acid hydrochloride

• ChemBase ID: 251350
• Molecular Formular: C11H15ClN2O4S
• Molecular Mass: 306.7658
• Monoisotopic Mass: 306.04410565
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(C(=O)O)cc1.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H14N2O4S.ClH/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);1H
• InChIKey: CKGUTIJGGJTLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07687254
• PubChem SID: 164307260
• PubChem CID: 16265346

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

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): -1.083

Product Information

• Purity: 95%
• Salt Data: HCl