bis(trifluoromethylsulfonyl)methylsulfanylbenzene

C9H6F6O4S3 — CID 162538123

IUPACbis(trifluoromethylsulfonyl)methylsulfanylbenzene
SMILESO=S(=O)(C(Sc1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F6O4S3/c10-8(11,12)21(16,17)7(22(18,19)9(13,14)15)20-6-4-2-1-3-5-6/h1-5,7H
InChIKeyUWBSGZJFSBYNTD-UHFFFAOYSA-N
MW388.33 g/mol
LogP2.93
Rot. Bonds4

About bis(trifluoromethylsulfonyl)methylsulfanylbenzene

bis(trifluoromethylsulfonyl)methylsulfanylbenzene (PubChem CID 162538123) has the molecular formula C9H6F6O4S3 and a molecular weight of 388.33 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)methylsulfanylbenzene.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)methylsulfanylbenzene
PubChem CID162538123
Molecular FormulaC9H6F6O4S3
Molecular Weight388.33 g/mol
Exact Mass387.93
IUPAC Namebis(trifluoromethylsulfonyl)methylsulfanylbenzene
SMILESO=S(=O)(C(Sc1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F6O4S3/c10-8(11,12)21(16,17)7(22(18,19)9(13,14)15)20-6-4-2-1-3-5-6/h1-5,7H
InChIKeyUWBSGZJFSBYNTD-UHFFFAOYSA-N
XLogP2.93
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene
CID 12567444
[dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 134897273
4,4,4-trifluoro-3-phenylsulfanylbutan-1-ol
CID 102489892
(2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene
CID 15639803
[[phenyl(phenylsulfanyl)methyl]sulfonyl-phenylsulfanylmethyl]benzene
CID 57348808
2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone
CID 163366185
phenyl(trifluoromethylsulfonyl)methanesulfinic acid
CID 89343182
[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol
CID 156682210
(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene
CID 171931419
[(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate
CID 138970977
(2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)methylsulfanylbenzene?
The IUPAC name of bis(trifluoromethylsulfonyl)methylsulfanylbenzene (CID 162538123) is bis(trifluoromethylsulfonyl)methylsulfanylbenzene.
What is the SMILES notation for bis(trifluoromethylsulfonyl)methylsulfanylbenzene?
The canonical SMILES for bis(trifluoromethylsulfonyl)methylsulfanylbenzene is O=S(=O)(C(Sc1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)methylsulfanylbenzene?
The InChIKey is UWBSGZJFSBYNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O4S3/c10-8(11,12)21(16,17)7(22(18,19)9(13,14)15)20-6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of bis(trifluoromethylsulfonyl)methylsulfanylbenzene?
bis(trifluoromethylsulfonyl)methylsulfanylbenzene has a molecular weight of 388.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)methylsulfanylbenzene is sourced from PubChem (CID 162538123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).