5-[(4-methylpiperidin-1-yl)sulfonyl]thiophene-2-carboxylic acid

• ChemBase ID: 271529
• Molecular Formular: C11H15NO4S2
• Molecular Mass: 289.3711
• Monoisotopic Mass: 289.04424997
• SMILES: S(=O)(=O)(c1sc(cc1)C(=O)O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C11H15NO4S2/c1-8-4-6-12(7-5-8)18(15,16)10-3-2-9(17-10)11(13)14/h2-3,8H,4-7H2,1H3,(H,13,14)
• InChIKey: LJLXIBYAFITSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methylpiperidin-1-yl)sulfonyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-methylpiperidin-1-ylsulfonyl)thiophene-2-carboxylic acid
• Synonyms: 5-(4-methylpiperidine-1-sulfonyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12857511
• PubChem SID: 164327439
• PubChem CID: 44122369

CALCULATED PROPERTIES

• Acid pKa: 3.25376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3261683
• LogD (pH = 7.4): -1.5350173
• Log P: 1.9004742
• Molar Refractivity: 68.0059 cm^3
• Polarizability: 27.104437 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.677

Product Information

• Purity: 95%