3-[(4-hydroxypiperidin-1-yl)sulfonyl]thiophene-2-carboxylic acid

• ChemBase ID: 264931
• Molecular Formular: C10H13NO5S2
• Molecular Mass: 291.34392
• Monoisotopic Mass: 291.02351452
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)S(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C10H13NO5S2/c12-7-1-4-11(5-2-7)18(15,16)8-3-6-17-9(8)10(13)14/h3,6-7,12H,1-2,4-5H2,(H,13,14)
• InChIKey: KNGWFBSRXWIMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-hydroxypiperidin-1-yl)sulfonyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(4-hydroxypiperidin-1-ylsulfonyl)thiophene-2-carboxylic acid
• Synonyms: 3-(4-hydroxypiperidine-1-sulfonyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD11541137
• PubChem SID: 164320841
• PubChem CID: 43329028

CALCULATED PROPERTIES

• Acid pKa: 3.063413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4892974
• LogD (pH = 7.4): -3.5514102
• Log P: -0.08484741
• Molar Refractivity: 65.8797 cm^3
• Polarizability: 25.974276 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.071

Product Information

• Purity: 95%