1-Methylsulfonyl-4-(trifluoromethylsulfonyl)benzene

C8H7F3O4S2 — CID 1378267

IUPAC1-methylsulfonyl-4-(trifluoromethylsulfonyl)benzene
SMILESCS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O4S2/c1-16(12,13)6-2-4-7(5-3-6)17(14,15)8(9,10)11/h2-5H,1H3
InChIKeyLCBMRIFEQXZBCW-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.90
Rot. Bonds2

About 1-Methylsulfonyl-4-(trifluoromethylsulfonyl)benzene

1-Methylsulfonyl-4-(trifluoromethylsulfonyl)benzene (PubChem CID 1378267) has the molecular formula C8H7F3O4S2 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-Methylsulfonyl-4-(trifluoromethylsulfonyl)benzene
PubChem CID1378267
Molecular FormulaC8H7F3O4S2
Molecular Weight288.30 g/mol
Exact Mass287.97
IUPAC Name1-methylsulfonyl-4-(trifluoromethylsulfonyl)benzene
SMILESCS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O4S2/c1-16(12,13)6-2-4-7(5-3-6)17(14,15)8(9,10)11/h2-5H,1H3
InChIKeyLCBMRIFEQXZBCW-UHFFFAOYSA-N
XLogP1.90
TPSA85.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity458

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Fluoresone
CID 71814
Methyl phenyl sulfone
CID 18369
(Ethylsulphonyl)benzene
CID 69032
Butyl phenyl sulfone
CID 238507
4-(Methanesulfonyl)benzene-1-sulfonamide
CID 120313
((1-Methylethyl)sulfonyl)benzene
CID 199476
1-Fluoro-4-(methylsulphonyl)benzene
CID 67994
1-Fluoro-2-methanesulfonylbenzene
CID 2778243
Phenyl Trifluoromethyl Sulfone
CID 555605
1-Fluoro-4-trifluoromethanesulfonylbenzene
CID 3685201
Methylthiomethyl phenyl sulfone
CID 643313
1,4-Ditrifluoromethanesulfonylbenzene
CID 1378216

Frequently Asked Questions

What is the IUPAC name of 1-Methylsulfonyl-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-Methylsulfonyl-4-(trifluoromethylsulfonyl)benzene (CID 1378267) is 1-methylsulfonyl-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-Methylsulfonyl-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-Methylsulfonyl-4-(trifluoromethylsulfonyl)benzene is CS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-Methylsulfonyl-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is LCBMRIFEQXZBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O4S2/c1-16(12,13)6-2-4-7(5-3-6)17(14,15)8(9,10)11/h2-5H,1H3.
What are the key properties of 1-Methylsulfonyl-4-(trifluoromethylsulfonyl)benzene?
1-Methylsulfonyl-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 288.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Methylsulfonyl-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 1378267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).