5-methanesulfonylthiophene-2-carbaldehyde

• ChemBase ID: 51372
• Molecular Formular: C6H6O3S2
• Molecular Mass: 190.24004
• Monoisotopic Mass: 189.97583605
• SMILES: S(=O)(=O)(c1sc(cc1)C=O)C
• Canonical SMILES: O=Cc1ccc(s1)S(=O)(=O)C
• InChI: InChI=1S/C6H6O3S2/c1-11(8,9)6-3-2-5(4-7)10-6/h2-4H,1H3
• InChIKey: HIQYRHNJVSDOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonylthiophene-2-carbaldehyde
• IUPAC Traditional name: 5-methanesulfonylthiophene-2-carbaldehyde
• Synonyms: 5-(Methylsulfonyl)-2-thiophenecarbaldehyde

Database IDs

• CAS Number: 177194-34-2
• MDL Number: MFCD16140368
• PubChem SID: 162056135
• PubChem CID: 20623963

CALCULATED PROPERTIES

• Acid pKa: 19.440939
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.60493404
• LogD (pH = 7.4): 0.60493404
• Log P: 0.60493404
• Molar Refractivity: 42.6954 cm^3
• Polarizability: 17.033175 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%