5-(6-carboxyhexyl)thiophene-2-carboxylic acid

• ChemBase ID: 199699
• Molecular Formular: C12H16O4S
• Molecular Mass: 256.31804
• Monoisotopic Mass: 256.07692999
• SMILES: c1(sc(cc1)CCCCCCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCCCCCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C12H16O4S/c13-11(14)6-4-2-1-3-5-9-7-8-10(17-9)12(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)
• InChIKey: UDYSVDPMNNVWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-carboxyhexyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(6-carboxyhexyl)thiophene-2-carboxylic acid

Database IDs

• PubChem SID: 164255609
• PubChem CID: 1804408

CALCULATED PROPERTIES

• Acid pKa: 3.345444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9188089
• LogD (pH = 7.4): -2.07222
• Log P: 3.536741
• Molar Refractivity: 64.4548 cm^3
• Polarizability: 24.749556 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds