1-[(5-bromothiophen-2-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 232735
• Molecular Formular: C10H12BrNO4S2
• Molecular Mass: 354.24058
• Monoisotopic Mass: 352.93911187
• SMILES: S(=O)(=O)(c1sc(cc1)Br)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(s1)Br
• InChI: InChI=1S/C10H12BrNO4S2/c11-8-1-2-9(17-8)18(15,16)12-5-3-7(4-6-12)10(13)14/h1-2,7H,3-6H2,(H,13,14)
• InChIKey: YALGRHPGPRVWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-bromothiophen-2-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-bromothiophen-2-ylsulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(5-bromothien-2-yl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03621413
• PubChem SID: 164288645
• PubChem CID: 1047854

CALCULATED PROPERTIES

• Acid pKa: 3.1321073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35987407
• LogD (pH = 7.4): -1.4757159
• Log P: 1.9809259
• Molar Refractivity: 69.4396 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: 166 - 168°C
• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%