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

• ChemBase ID: 239454
• Molecular Formular: C12H14BrNO4S
• Molecular Mass: 348.21286
• Monoisotopic Mass: 346.98269093
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)N1CCCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1Br)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H14BrNO4S/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: DSYOIFDAVMWXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(piperidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-bromo-5-(piperidine-1-sulfonyl)benzoic acid
• Synonyms: 2-bromo-5-(piperidin-1-ylsulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD00760905
• PubChem SID: 164295364
• PubChem CID: 767907

CALCULATED PROPERTIES

• Polarizability: 29.41513 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.916531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23468138
• LogD (pH = 7.4): -1.1803699
• Log P: 2.3033304
• Molar Refractivity: 75.0303 cm^3

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%