4-chloro-3-(piperidine-1-sulfonyl)benzoic acid

• ChemBase ID: 228464
• Molecular Formular: C12H14ClNO4S
• Molecular Mass: 303.76186
• Monoisotopic Mass: 303.03320661
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N1CCCCC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCCCC1)Cl
• InChI: InChI=1S/C12H14ClNO4S/c13-10-5-4-9(12(15)16)8-11(10)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
• InChIKey: FCNJMGGLUGSOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(piperidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(piperidine-1-sulfonyl)benzoic acid
• Synonyms: 4-Chloro-3-(piperidine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD00760903
• PubChem SID: 164284374
• PubChem CID: 767899

CALCULATED PROPERTIES

• Acid pKa: 3.7932959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42995146
• LogD (pH = 7.4): -1.126826
• Log P: 2.1386225
• Molar Refractivity: 72.2123 cm^3
• Polarizability: 28.442232 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 2.895

Product Information

• Purity: 95%