1-chloro-4-(heptafluoropropanesulfonyl)benzene

• ChemBase ID: 281719
• Molecular Formular: C9H4ClF7O2S
• Molecular Mass: 344.6336824
• Monoisotopic Mass: 343.95087559
• SMILES: C(S(=O)(=O)c1ccc(cc1)Cl)(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(S(=O)(=O)c1ccc(cc1)Cl)(C(C(F)(F)F)(F)F)F
• InChI: InChI=1S/C9H4ClF7O2S/c10-5-1-3-6(4-2-5)20(18,19)9(16,17)7(11,12)8(13,14)15/h1-4H
• InChIKey: ROBJMAPJQZNKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(heptafluoropropanesulfonyl)benzene
• IUPAC Traditional name: 1-chloro-4-(heptafluoropropanesulfonyl)benzene
• Synonyms: 1-chloro-4-[(1,1,2,2,3,3,3-heptafluoropropane)sulfonyl]benzene

Database IDs

• MDL Number: MFCD00523752
• PubChem SID: 180667250
• PubChem CID: 2063486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.304587
• LogD (pH = 7.4): 4.304587
• Log P: 4.304587
• Molar Refractivity: 55.3534 cm^3
• Polarizability: 21.355555 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.214

Product Information

• Purity: 95%