2-(thiophen-2-ylmethanesulfonyl)acetic acid

• ChemBase ID: 257768
• Molecular Formular: C7H8O4S2
• Molecular Mass: 220.26602
• Monoisotopic Mass: 219.98640074
• SMILES: S(=O)(=O)(Cc1sccc1)CC(=O)O
• Canonical SMILES: OC(=O)CS(=O)(=O)Cc1cccs1
• InChI: InChI=1S/C7H8O4S2/c8-7(9)5-13(10,11)4-6-2-1-3-12-6/h1-3H,4-5H2,(H,8,9)
• InChIKey: QIEJAIPLZDLEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-ylmethanesulfonyl)acetic acid
• IUPAC Traditional name: thiophen-2-ylmethanesulfonylacetic acid
• Synonyms: [(thien-2-ylmethyl)sulfonyl]acetic acid

Database IDs

• MDL Number: MFCD08444899
• PubChem SID: 164313678
• PubChem CID: 16228330

CALCULATED PROPERTIES

• Acid pKa: 3.755509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3220526
• LogD (pH = 7.4): -2.859128
• Log P: 0.4231229
• Molar Refractivity: 47.3745 cm^3
• Polarizability: 19.385033 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.179

Product Information

• Purity: 95%