4-(piperidine-1-sulfonyl)benzoic acid

• ChemBase ID: 12988
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H15NO4S/c14-12(15)10-4-6-11(7-5-10)18(16,17)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15)
• InChIKey: UQNINMUUJYRESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-(piperidine-1-sulfonyl)benzoic acid
• Synonyms: 4-(Piperidine-1-sulfonyl)-benzoic acid

Database IDs

• CAS Number: 10252-83-2
• MDL Number: MFCD01033230
• PubChem SID: 160976295
• PubChem CID: 746555

CALCULATED PROPERTIES

• Acid pKa: 3.534347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42405245
• LogD (pH = 7.4): -1.8302629
• Log P: 1.5345777
• Molar Refractivity: 67.4075 cm^3
• Polarizability: 26.472366 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Partition Coefficient: 1.303
• Hydrophobicity(logP): 2.448

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%