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

• ChemBase ID: 232737
• Molecular Formular: C11H15NO4S2
• Molecular Mass: 289.3711
• Monoisotopic Mass: 289.04424997
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C11H15NO4S2/c1-8-4-5-10(17-8)18(15,16)12-6-2-3-9(7-12)11(13)14/h4-5,9H,2-3,6-7H2,1H3,(H,13,14)
• InChIKey: QKLAHLXSXCSXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04443801
• PubChem SID: 164288647
• PubChem CID: 2985002

CALCULATED PROPERTIES

• Acid pKa: 3.9281278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26934978
• LogD (pH = 7.4): -1.3508868
• Log P: 1.8479456
• Molar Refractivity: 67.5592 cm^3
• Polarizability: 27.034065 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%