1-fluoro-4-(trifluoromethylsulfonyl)benzene

C7H4F4O2S — CID 3685201

IUPAC1-fluoro-4-(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C7H4F4O2S/c8-5-1-3-6(4-2-5)14(12,13)7(9,10)11/h1-4H
InChIKeyGYGWKIHINPEOAM-UHFFFAOYSA-N
MW228.17 g/mol
LogP2.12
Rot. Bonds1

About 1-fluoro-4-(trifluoromethylsulfonyl)benzene

1-fluoro-4-(trifluoromethylsulfonyl)benzene (PubChem CID 3685201) has the molecular formula C7H4F4O2S and a molecular weight of 228.17 g/mol. Its IUPAC name is 1-fluoro-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(trifluoromethylsulfonyl)benzene
PubChem CID3685201
Molecular FormulaC7H4F4O2S
Molecular Weight228.17 g/mol
Exact Mass227.99
IUPAC Name1-fluoro-4-(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C7H4F4O2S/c8-5-1-3-6(4-2-5)14(12,13)7(9,10)11/h1-4H
InChIKeyGYGWKIHINPEOAM-UHFFFAOYSA-N
XLogP2.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-fluoro-4-(trifluoromethylsulfonyl)benzene (CID 3685201) is 1-fluoro-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-fluoro-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-fluoro-4-(trifluoromethylsulfonyl)benzene is O=S(=O)(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 1-fluoro-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is GYGWKIHINPEOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F4O2S/c8-5-1-3-6(4-2-5)14(12,13)7(9,10)11/h1-4H.
What are the key properties of 1-fluoro-4-(trifluoromethylsulfonyl)benzene?
1-fluoro-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 228.17 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 3685201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).