1-[(2,5-dichlorothiophen-3-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 279774
• Molecular Formular: C10H11Cl2NO4S2
• Molecular Mass: 344.23464
• Monoisotopic Mass: 342.9506552
• SMILES: S(=O)(=O)(c1c(sc(c1)Cl)Cl)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cc(sc1Cl)Cl
• InChI: InChI=1S/C10H11Cl2NO4S2/c11-8-5-7(9(12)18-8)19(16,17)13-3-1-6(2-4-13)10(14)15/h5-6H,1-4H2,(H,14,15)
• InChIKey: VGQHHDOIAUKMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,5-dichlorothiophen-3-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dichlorothiophen-3-ylsulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2,5-dichlorothien-3-yl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08444887
• PubChem SID: 164335684
• PubChem CID: 16228319

CALCULATED PROPERTIES

• Acid pKa: 3.5236223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4513096
• LogD (pH = 7.4): -0.9479328
• Log P: 2.4202626
• Molar Refractivity: 71.4264 cm^3
• Polarizability: 29.353903 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.88

Product Information

• Purity: 95%