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

• ChemBase ID: 13152
• Molecular Formular: C10H13NO4S2
• Molecular Mass: 275.34452
• Monoisotopic Mass: 275.0285999
• SMILES: c1cc(sc1)S(=O)(=O)N1CC(CCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C10H13NO4S2/c12-10(13)8-3-1-5-11(7-8)17(14,15)9-4-2-6-16-9/h2,4,6,8H,1,3,5,7H2,(H,12,13)
• InChIKey: RITOUJDZVRPURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-sulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(thiophene-2-sulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(Thiophene-2-sulfonyl)-piperidine-3-carboxylic acid; 1-(2-Thienylsulfonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD01925605
• PubChem SID: 160976459
• PubChem CID: 2770156

CALCULATED PROPERTIES

• Acid pKa: 3.730679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5670811
• LogD (pH = 7.4): -2.0907671
• Log P: 1.2020848
• Molar Refractivity: 62.5029 cm^3
• Polarizability: 25.290308 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Partition Coefficient: 0.147
• Hydrophobicity(logP): 1.461

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%