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

• ChemBase ID: 264935
• Molecular Formular: C10H12BrNO4S2
• Molecular Mass: 354.24058
• Monoisotopic Mass: 352.93911187
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1sc(cc1)Br
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1ccc(s1)Br
• InChI: InChI=1S/C10H12BrNO4S2/c11-8-4-5-9(17-8)18(15,16)12-6-2-1-3-7(12)10(13)14/h4-5,7H,1-3,6H2,(H,13,14)
• InChIKey: MRICABAPAXKYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03230886
• PubChem SID: 164320845
• PubChem CID: 3300354

CALCULATED PROPERTIES

• Acid pKa: 2.664329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3081358
• LogD (pH = 7.4): -1.055148
• Log P: 2.448121
• Molar Refractivity: 69.0296 cm^3
• Polarizability: 28.344921 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%