1-[(5-bromothiophen-2-yl)sulfonyl]piperidine-3-carboxylic acid

• ChemBase ID: 232738
• Molecular Formular: C10H12BrNO4S2
• Molecular Mass: 354.24058
• Monoisotopic Mass: 352.93911187
• SMILES: S(=O)(=O)(c1sc(cc1)Br)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(s1)Br
• InChI: InChI=1S/C10H12BrNO4S2/c11-8-3-4-9(17-8)18(15,16)12-5-1-2-7(6-12)10(13)14/h3-4,7H,1-2,5-6H2,(H,13,14)
• InChIKey: ORLOYPAJRKYGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-bromothiophen-2-yl)sulfonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-bromothiophen-2-ylsulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(5-bromothien-2-yl)sulfonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03230885
• PubChem SID: 164288648
• PubChem CID: 4439162

CALCULATED PROPERTIES

• Acid pKa: 3.1037138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23035468
• LogD (pH = 7.4): -1.3240722
• Log P: 2.1368334
• Molar Refractivity: 69.2856 cm^3
• Polarizability: 28.34493 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.338

Product Information

• Purity: 95%