4-methanesulfinylbenzaldehyde

• ChemBase ID: 274052
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: S(=O)(c1ccc(C=O)cc1)C
• Canonical SMILES: O=Cc1ccc(cc1)S(=O)C
• InChI: InChI=1S/C8H8O2S/c1-11(10)8-4-2-7(6-9)3-5-8/h2-6H,1H3
• InChIKey: NZJSGBXNOJOCJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfinylbenzaldehyde
• IUPAC Traditional name: 4-methanesulfinylbenzaldehyde
• Synonyms: 4-methanesulfinylbenzaldehyde

Database IDs

• MDL Number: MFCD18253462
• PubChem SID: 164329962
• PubChem CID: 3015943

CALCULATED PROPERTIES

• Acid pKa: 19.34217
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4191628
• LogD (pH = 7.4): 0.4191628
• Log P: 0.4191628
• Molar Refractivity: 47.0036 cm^3
• Polarizability: 17.660603 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.48

Product Information

• Purity: 95%