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

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Related Compounds

dilithium;2-(2,4,6-trimethylphenyl)propanedioate
CID 139411164
hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid
CID 103574351
1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene
CID 139244912
3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione
CID 58964845
barium(2+);2-(2,4,6-trimethylphenyl)propanedioate
CID 153423889
[4-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluorophenyl]phosphane
CID 89295566
dimethyl 2-(2,4,6-trimethylphenyl)propanedioate
CID 2786932
N-methyl-2-methylsulfonyl-1-(2,4,6-trimethylphenyl)ethanamine
CID 62786079
5,5,5-trifluoro-1-(2,4,6-trimethylphenyl)pentan-1-amine
CID 105024104
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;2,4,6-trimethylbenzenesulfonic acid
CID 175504183
N-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 102436863
[(1S)-2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethyl]hydrazine
CID 124633921

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).