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

• ChemBase ID: 280012
• Molecular Formular: C12H17NO4S2
• Molecular Mass: 303.39768
• Monoisotopic Mass: 303.05990003
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C12H17NO4S2/c1-8-6-11(9(2)18-8)19(16,17)13-5-3-4-10(7-13)12(14)15/h6,10H,3-5,7H2,1-2H3,(H,14,15)
• InChIKey: QNLBIMHPVLRDPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445199
• PubChem SID: 180665543
• PubChem CID: 16228612

CALCULATED PROPERTIES

• Acid pKa: 4.1461043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9579914
• LogD (pH = 7.4): -0.741583
• Log P: 2.3278103
• Molar Refractivity: 73.4556 cm^3
• Polarizability: 28.772882 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.459

Product Information

• Purity: 95%