2-chloro-5-(piperidine-1-sulfonyl)benzoic acid

• ChemBase ID: 228501
• Molecular Formular: C12H14ClNO4S
• Molecular Mass: 303.76186
• Monoisotopic Mass: 303.03320661
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)N1CCCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H14ClNO4S/c13-11-5-4-9(8-10(11)12(15)16)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
• InChIKey: RYCLZKQOCUAPMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(piperidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(piperidine-1-sulfonyl)benzoic acid
• Synonyms: 2-Chloro-5-(piperidine-1-sulfonyl)-benzoic acid

Database IDs

• CAS Number: 109029-95-0
• MDL Number: MFCD00625735
• PubChem SID: 164284411
• PubChem CID: 767893

CALCULATED PROPERTIES

• Acid pKa: 2.7408915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5531732
• LogD (pH = 7.4): -1.3597727
• Log P: 2.1386225
• Molar Refractivity: 72.2123 cm^3
• Polarizability: 28.434942 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.595

Product Information

• Purity: 95%