3-{[4-(hydroxymethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid

• ChemBase ID: 264880
• Molecular Formular: C11H15NO5S2
• Molecular Mass: 305.3705
• Monoisotopic Mass: 305.03916459
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)S(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C11H15NO5S2/c13-7-8-1-4-12(5-2-8)19(16,17)9-3-6-18-10(9)11(14)15/h3,6,8,13H,1-2,4-5,7H2,(H,14,15)
• InChIKey: OKDMAASSNQVVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(hydroxymethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[4-(hydroxymethyl)piperidin-1-ylsulfonyl]thiophene-2-carboxylic acid
• Synonyms: 3-[4-(hydroxymethyl)piperidine-1-sulfonyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12634800
• PubChem SID: 164320790
• PubChem CID: 43329031

CALCULATED PROPERTIES

• Acid pKa: 3.0634177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0286922
• LogD (pH = 7.4): -3.0908086
• Log P: 0.37575334
• Molar Refractivity: 70.6977 cm^3
• Polarizability: 27.787079 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.69

Product Information

• Purity: 95%