2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetic acid

• ChemBase ID: 11497
• Molecular Formular: C11H10O3S
• Molecular Mass: 222.2603
• Monoisotopic Mass: 222.03506518
• SMILES: C1(=C(c2sccc2)CCC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CC1=C(CCC1=O)c1cccs1
• InChI: InChI=1S/C11H10O3S/c12-9-4-3-7(8(9)6-11(13)14)10-2-1-5-15-10/h1-2,5H,3-4,6H2,(H,13,14)
• InChIKey: MOYBSXOOZVYRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetic acid
• IUPAC Traditional name: [5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetic acid
• Synonyms: [5-oxo-2-(2-thienyl)cyclopent-1-en-1-yl]acetic acid; (5-Oxo-2-thiophen-2-yl-cyclopent-1-enyl)-acetic acid

Database IDs

• CAS Number: 436086-95-2
• MDL Number: MFCD03269404
• PubChem SID: 160974804
• PubChem CID: 686855

CALCULATED PROPERTIES

• Acid pKa: 4.571571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0143552
• LogD (pH = 7.4): -0.76012975
• Log P: 1.9901065
• Molar Refractivity: 56.6301 cm^3
• Polarizability: 21.614788 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false