3-bromo-2-hydroxy-5-(pentafluoro-$l^{6}-sulfanyl)benzaldehyde

• ChemBase ID: 98281
• Molecular Formular: C7H4BrF5O2S
• Molecular Mass: 327.066476
• Monoisotopic Mass: 325.90355347
• SMILES: Oc1c(cc(cc1Br)S(F)(F)(F)(F)F)C=O
• Canonical SMILES: O=Cc1cc(cc(c1O)Br)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H4BrF5O2S/c8-6-2-5(16(9,10,11,12)13)1-4(3-14)7(6)15/h1-3,15H
• InChIKey: JMJZMVWTWWYAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-hydroxy-5-(pentafluoro-$l^{6}-sulfanyl)benzaldehyde
• IUPAC Traditional name: 3-bromo-2-hydroxy-5-(pentafluoro-$l^{6}-sulfanyl)benzaldehyde
• Synonyms: 3-Bromo-5-formyl-4-hydroxyphenylsulphur pentafluoride; 3-Bromo-2-hydroxy-5-(pentafluorothio)benzaldehyde

Database IDs

• MDL Number: MFCD11501045
• PubChem SID: 162084728
• PubChem CID: 45933658

CALCULATED PROPERTIES

• Acid pKa: 5.5245757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4742546
• LogD (pH = 7.4): 2.9586773
• Log P: 4.7621
• Molar Refractivity: 54.9243 cm^3
• Polarizability: 19.968262 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant