4-{[2-(thiophen-2-yl)phenyl]methyl}oxane-4-carboxylic acid

• ChemBase ID: 62204
• Molecular Formular: C17H18O3S
• Molecular Mass: 302.38802
• Monoisotopic Mass: 302.09766544
• SMILES: C1(C(=O)O)(Cc2c(c3sccc3)cccc2)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)Cc1ccccc1c1cccs1
• InChI: InChI=1S/C17H18O3S/c18-16(19)17(7-9-20-10-8-17)12-13-4-1-2-5-14(13)15-6-3-11-21-15/h1-6,11H,7-10,12H2,(H,18,19)
• InChIKey: MNZYLPCUYZIDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(thiophen-2-yl)phenyl]methyl}oxane-4-carboxylic acid
• IUPAC Traditional name: 4-{[2-(thiophen-2-yl)phenyl]methyl}oxane-4-carboxylic acid
• Synonyms: 4-(2-Thiophen-2-yl-benzyl)-tetrahydro-pyran-4-carboxylic acid

Database IDs

• MDL Number: MFCD18381457
• PubChem SID: 162027943
• PubChem CID: 66509676

CALCULATED PROPERTIES

• Acid pKa: 5.0742326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1926372
• LogD (pH = 7.4): 1.4549602
• Log P: 3.7564204
• Molar Refractivity: 82.6175 cm^3
• Polarizability: 33.28899 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false