3-[(2,6-dimethylpiperidin-1-yl)sulfonyl]thiophene-2-carboxylic acid

• ChemBase ID: 265278
• Molecular Formular: C12H17NO4S2
• Molecular Mass: 303.39768
• Monoisotopic Mass: 303.05990003
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)N1C(CCCC1C)C
• Canonical SMILES: CC1CCCC(N1S(=O)(=O)c1ccsc1C(=O)O)C
• InChI: InChI=1S/C12H17NO4S2/c1-8-4-3-5-9(2)13(8)19(16,17)10-6-7-18-11(10)12(14)15/h6-9H,3-5H2,1-2H3,(H,14,15)
• InChIKey: GFTJFVJVDXRQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-dimethylpiperidin-1-yl)sulfonyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(2,6-dimethylpiperidin-1-ylsulfonyl)thiophene-2-carboxylic acid
• Synonyms: 3-(2,6-dimethylpiperidine-1-sulfonyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12654309
• PubChem SID: 164321188
• PubChem CID: 43342769

CALCULATED PROPERTIES

• Acid pKa: 3.0631163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.124114
• LogD (pH = 7.4): -1.1859936
• Log P: 2.2806091
• Molar Refractivity: 73.135 cm^3
• Polarizability: 28.918575 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 3.196

Product Information

• Purity: 95%