3-(piperidine-1-sulfonyl)thiophene-2-carboxylic acid

• ChemBase ID: 28442
• Molecular Formular: C10H13NO4S2
• Molecular Mass: 275.34452
• Monoisotopic Mass: 275.0285999
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)N1CCCCC1
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C10H13NO4S2/c12-10(13)9-8(4-7-16-9)17(14,15)11-5-2-1-3-6-11/h4,7H,1-3,5-6H2,(H,12,13)
• InChIKey: DFFWCLBVGZYGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-sulfonyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(piperidine-1-sulfonyl)thiophene-2-carboxylic acid
• Synonyms: 3-(Piperidin-1-ylsulfonyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 923697-76-1
• MDL Number: MFCD08444272
• PubChem SID: 160991749
• PubChem CID: 16227157

CALCULATED PROPERTIES

• Acid pKa: 3.0634181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9569859
• LogD (pH = 7.4): -2.0191028
• Log P: 1.4474591
• Molar Refractivity: 64.2974 cm^3
• Polarizability: 25.278963 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.158

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%