4-methanesulfonyl-2-(trifluoromethyl)benzaldehyde

• ChemBase ID: 93080
• Molecular Formular: C9H7F3O3S
• Molecular Mass: 252.2102896
• Monoisotopic Mass: 252.00679974
• SMILES: O=Cc1c(cc(cc1)S(=O)(=O)C)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1C(F)(F)F)S(=O)(=O)C
• InChI: InChI=1S/C9H7F3O3S/c1-16(14,15)7-3-2-6(5-13)8(4-7)9(10,11)12/h2-5H,1H3
• InChIKey: KKZHDYBLTHETMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 4-methanesulfonyl-2-(trifluoromethyl)benzaldehyde
• Synonyms: 2-Formyl-5-(methylsulphonyl)benzotrifluoride; 4-Formyl-3-(trifluoromethyl)phenyl methyl sulphone; 4-(Methylsulphonyl)-2-(trifluoromethyl)benzaldehyde

Database IDs

• MDL Number: MFCD15479075
• PubChem SID: 162079776
• PubChem CID: 51342018

CALCULATED PROPERTIES

• Acid pKa: 19.66398
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4039052
• LogD (pH = 7.4): 1.4039052
• Log P: 1.4039052
• Molar Refractivity: 52.6193 cm^3
• Polarizability: 19.592846 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon