1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene

C10H5F9O4S2 — CID 10574320

IUPAC1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESO=S(=O)(CS(=O)(=O)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F9O4S2/c11-8(12,13)5-1-6(9(14,15)16)3-7(2-5)24(20,21)4-25(22,23)10(17,18)19/h1-3H,4H2
InChIKeyGJFALOBFILCLSO-UHFFFAOYSA-N
MW424.26 g/mol
LogP3.39
Rot. Bonds3

About 1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene

1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene (PubChem CID 10574320) has the molecular formula C10H5F9O4S2 and a molecular weight of 424.26 g/mol. Its IUPAC name is 1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene.

Molecular Properties

Compound Name1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene
PubChem CID10574320
Molecular FormulaC10H5F9O4S2
Molecular Weight424.26 g/mol
Exact Mass423.95
IUPAC Name1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESO=S(=O)(CS(=O)(=O)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F9O4S2/c11-8(12,13)5-1-6(9(14,15)16)3-7(2-5)24(20,21)4-25(22,23)10(17,18)19/h1-3H,4H2
InChIKeyGJFALOBFILCLSO-UHFFFAOYSA-N
XLogP3.39
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine
CID 112594413
N-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804037
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol
CID 171100231
2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-dichlorobenzene
CID 2807423
1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene
CID 132553792
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonohydrazide
CID 172578620
1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene
CID 146412406
1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene
CID 158352048
formyl chloride;1,3,5-tris(trifluoromethyl)benzene
CID 174890856
3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 143940241
1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone
CID 141086013
[3,5-bis(trifluoromethyl)phenyl]methylsulfonylazanide
CID 152764715

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The IUPAC name of 1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene (CID 10574320) is 1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene.
What is the SMILES notation for 1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The canonical SMILES for 1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene is O=S(=O)(CS(=O)(=O)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The InChIKey is GJFALOBFILCLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F9O4S2/c11-8(12,13)5-1-6(9(14,15)16)3-7(2-5)24(20,21)4-25(22,23)10(17,18)19/h1-3H,4H2.
What are the key properties of 1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene?
1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene has a molecular weight of 424.26 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene is sourced from PubChem (CID 10574320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).