1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole

C9H12F6N2O4S2 — CID 87278898

IUPAC1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole
SMILESO=S(=O)(CCN1C=CN(CCS(=O)(=O)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C9H12F6N2O4S2/c10-8(11,12)22(18,19)5-3-16-1-2-17(7-16)4-6-23(20,21)9(13,14)15/h1-2H,3-7H2
InChIKeyPHUJYVNGYMBPSC-UHFFFAOYSA-N
MW390.33 g/mol
LogP0.90
Rot. Bonds6

About 1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole

1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole (PubChem CID 87278898) has the molecular formula C9H12F6N2O4S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole.

Molecular Properties

Compound Name1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole
PubChem CID87278898
Molecular FormulaC9H12F6N2O4S2
Molecular Weight390.33 g/mol
Exact Mass390.01
IUPAC Name1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole
SMILESO=S(=O)(CCN1C=CN(CCS(=O)(=O)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C9H12F6N2O4S2/c10-8(11,12)22(18,19)5-3-16-1-2-17(7-16)4-6-23(20,21)9(13,14)15/h1-2H,3-7H2
InChIKeyPHUJYVNGYMBPSC-UHFFFAOYSA-N
XLogP0.90
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

trifluoromethylsulfonyl 4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonate
CID 87059923
trifluoromethylsulfonyl 3-(3-butyl-2H-imidazol-1-yl)propane-1-sulfonate
CID 87059931
trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate
CID 87059952
trifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate
CID 87059987
trifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate
CID 87059990
trifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate
CID 87060004
1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole
CID 87378066
(1-ethyl-3-methyl-2H-imidazol-2-yl) 1,2,2,2-tetrafluoroethanesulfonate
CID 87466605
1-[2-(trifluoromethylsulfonyl)ethyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole
CID 87470568
3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
CID 91392540
1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)-2H-imidazole
CID 161279254
azane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate)
CID 162291399

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole?
The IUPAC name of 1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole (CID 87278898) is 1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole.
What is the SMILES notation for 1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole?
The canonical SMILES for 1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole is O=S(=O)(CCN1C=CN(CCS(=O)(=O)C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole?
The InChIKey is PHUJYVNGYMBPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6N2O4S2/c10-8(11,12)22(18,19)5-3-16-1-2-17(7-16)4-6-23(20,21)9(13,14)15/h1-2H,3-7H2.
What are the key properties of 1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole?
1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole has a molecular weight of 390.33 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(trifluoromethylsulfonyl)ethyl]-2H-imidazole is sourced from PubChem (CID 87278898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).