2,6-bis(benzenesulfonyl)benzaldehyde

• ChemBase ID: 22549
• Molecular Formular: C19H14O5S2
• Molecular Mass: 386.44146
• Monoisotopic Mass: 386.02826555
• SMILES: C(=O)c1c(cccc1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
• Canonical SMILES: O=Cc1c(cccc1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H14O5S2/c20-14-17-18(25(21,22)15-8-3-1-4-9-15)12-7-13-19(17)26(23,24)16-10-5-2-6-11-16/h1-14H
• InChIKey: BVVYQZRRPDRAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(benzenesulfonyl)benzaldehyde
• IUPAC Traditional name: 2,6-bis(benzenesulfonyl)benzaldehyde
• Synonyms: 2,6-Bis(benzenesulfonyl)benzaldehyde

Database IDs

• MDL Number: MFCD09835172
• PubChem SID: 160985856
• PubChem CID: 28306252

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5954175
• LogD (pH = 7.4): 3.5954175
• Log P: 3.5954175
• Molar Refractivity: 99.7064 cm^3
• Polarizability: 40.34479 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false