1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene

C9H6F6O5S2 — CID 10547242

IUPAC1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESO=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H6F6O5S2/c10-8(11,12)20-6-1-3-7(4-2-6)21(16,17)5-22(18,19)9(13,14)15/h1-4H,5H2
InChIKeyFBJWDPKVFZOXHF-UHFFFAOYSA-N
MW372.26 g/mol
LogP2.25
Rot. Bonds4

About 1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene

1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (PubChem CID 10547242) has the molecular formula C9H6F6O5S2 and a molecular weight of 372.26 g/mol. Its IUPAC name is 1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.

Molecular Properties

Compound Name1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
PubChem CID10547242
Molecular FormulaC9H6F6O5S2
Molecular Weight372.26 g/mol
Exact Mass371.96
IUPAC Name1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESO=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H6F6O5S2/c10-8(11,12)20-6-1-3-7(4-2-6)21(16,17)5-22(18,19)9(13,14)15/h1-4H,5H2
InChIKeyFBJWDPKVFZOXHF-UHFFFAOYSA-N
XLogP2.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The IUPAC name of 1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (CID 10547242) is 1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.
What is the SMILES notation for 1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The canonical SMILES for 1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The InChIKey is FBJWDPKVFZOXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O5S2/c10-8(11,12)20-6-1-3-7(4-2-6)21(16,17)5-22(18,19)9(13,14)15/h1-4H,5H2.
What are the key properties of 1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene has a molecular weight of 372.26 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethoxy)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is sourced from PubChem (CID 10547242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).