2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)acetic acid

• ChemBase ID: 121611
• Molecular Formular: C6H8O4S
• Molecular Mass: 176.19032
• Monoisotopic Mass: 176.01432974
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)O
• Canonical SMILES: OC(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C6H8O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h1-2,5H,3-4H2,(H,7,8)
• InChIKey: SLMDSFRWWIKZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetic acid
• IUPAC Traditional name: (1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetic acid
• Synonyms: (1,1-dioxido-2,3-dihydro-3-thienyl)acetic acid; 2-(1,1-dioxido-2,3-dihydrothiophen-3-yl)acetic acid; (1,1-dioxido-2,3-dihydrothien-3-yl)acetic acid

Database IDs

• CAS Number: 17236-25-8
• MDL Number: MFCD00195996
• PubChem SID: 162215964
• PubChem CID: 4362567

CALCULATED PROPERTIES

• Acid pKa: 3.5730064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9354203
• LogD (pH = 7.4): -4.3663025
• Log P: -1.0140328
• Molar Refractivity: 38.6665 cm^3
• Polarizability: 15.656025 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): -1.97

Product Information

• Purity: 95%