2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene

C24H24F12O8S4 — CID 162172435

IUPAC2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c(C)c1.Cc1cc(C)c(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/2C12H12F6O4S2/c2*1-6-4-7(2)9(8(3)5-6)10(23(19,20)11(13,14)15)24(21,22)12(16,17)18/h2*4-5,10H,1-3H3
InChIKeyZNYUCCCMFNSRGC-UHFFFAOYSA-N
MW796.69 g/mol
LogP6.96
Rot. Bonds6

About 2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene

2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene (PubChem CID 162172435) has the molecular formula C24H24F12O8S4 and a molecular weight of 796.69 g/mol. Its IUPAC name is 2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene
PubChem CID162172435
Molecular FormulaC24H24F12O8S4
Molecular Weight796.69 g/mol
Exact Mass796.02
IUPAC Name2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c(C)c1.Cc1cc(C)c(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/2C12H12F6O4S2/c2*1-6-4-7(2)9(8(3)5-6)10(23(19,20)11(13,14)15)24(21,22)12(16,17)18/h2*4-5,10H,1-3H3
InChIKeyZNYUCCCMFNSRGC-UHFFFAOYSA-N
XLogP6.96
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.69
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene 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 2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene (CID 162172435) is 2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene is Cc1cc(C)c(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c(C)c1.Cc1cc(C)c(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c(C)c1.
What is the InChIKey of 2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene?
The InChIKey is ZNYUCCCMFNSRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12F6O4S2/c2*1-6-4-7(2)9(8(3)5-6)10(23(19,20)11(13,14)15)24(21,22)12(16,17)18/h2*4-5,10H,1-3H3.
What are the key properties of 2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene?
2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene has a molecular weight of 796.69 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 162172435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).