2-hydroxy-2-(thiophen-2-yl)acetic acid

• ChemBase ID: 795843
• Molecular Formular: C6H6O3S
• Molecular Mass: 158.17504
• Monoisotopic Mass: 158.00376505
• SMILES: C(C(=O)O)(c1sccc1)O
• Canonical SMILES: OC(=O)C(c1cccs1)O
• InChI: InChI=1S/C6H6O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5,7H,(H,8,9)
• InChIKey: WPWZFAUHXAPBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(thiophen-2-yl)acetic acid
• IUPAC Traditional name: hydroxy(thiophen-2-yl)acetic acid
• Synonyms: 2-Hydroxy-2-(thiophen-2-yl)acetic acid

Database IDs

• CAS Number: 53439-38-6

CALCULATED PROPERTIES

• Acid pKa: 3.7624881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9297156
• LogD (pH = 7.4): -2.4704921
• Log P: 0.808717
• Molar Refractivity: 35.5937 cm^3
• Polarizability: 13.932912 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%