3-(piperidine-1-sulfonyl)benzoic acid

• ChemBase ID: 44311
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H15NO4S/c14-12(15)10-5-4-6-11(9-10)18(16,17)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,14,15)
• InChIKey: QRFCJPBEPZZXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(piperidine-1-sulfonyl)benzoic acid
• Synonyms: 3-(Piperidinosulfonyl)benzenecarboxylic acid; 3-(Piperidine-1-sulfonyl)-benzoic acid; 3-(Piperidin-1-ylsulphonyl)benzoic acid

Database IDs

• CAS Number: 7311-93-5
• MDL Number: MFCD00760901
• PubChem SID: 162049074
• PubChem CID: 767889

CALCULATED PROPERTIES

• Acid pKa: 3.7444477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22128499
• LogD (pH = 7.4): -1.7524385
• Log P: 1.5345777
• Molar Refractivity: 67.4075 cm^3
• Polarizability: 26.471764 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C; 179 - 181 °C; 179-181°C
• Hydrophobicity(logP): 2.448

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%