trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate

C12H21F3N2O5S2 — CID 87059952

IUPACtrifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate
SMILESCCCCN1C=CN(CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O5S2/c1-2-3-6-16-8-9-17(11-16)7-4-5-10-23(18,19)22-24(20,21)12(13,14)15/h8-9H,2-7,10-11H2,1H3
InChIKeyDPZVXIOIHWSAIJ-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.81
Rot. Bonds10

About trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate

trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate (PubChem CID 87059952) has the molecular formula C12H21F3N2O5S2 and a molecular weight of 394.44 g/mol. Its IUPAC name is trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate
PubChem CID87059952
Molecular FormulaC12H21F3N2O5S2
Molecular Weight394.44 g/mol
Exact Mass394.08
IUPAC Nametrifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate
SMILESCCCCN1C=CN(CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O5S2/c1-2-3-6-16-8-9-17(11-16)7-4-5-10-23(18,19)22-24(20,21)12(13,14)15/h8-9H,2-7,10-11H2,1H3
InChIKeyDPZVXIOIHWSAIJ-UHFFFAOYSA-N
XLogP1.81
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

trifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate
CID 87060004
disulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate
CID 174786475
acetic acid;1,3-dibutyl-2H-imidazole
CID 174955065
acetic acid;1-butyl-3-ethyl-2H-imidazole
CID 175549883
1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)
CID 175946209
1-butyl-3-methyl-2H-imidazole;tetrakis(carbonofluoridic acid)
CID 175410531
1,3-dibutyl-2H-imidazole;hydrobromide
CID 170561230
1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156
1-heptyl-3-nonyl-2H-imidazole
CID 69393199
1-nonyl-3-undecyl-2H-imidazole
CID 69391482
1-dodecyl-3-octadecyl-2H-imidazole
CID 68899578

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate?
The IUPAC name of trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate (CID 87059952) is trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate.
What is the SMILES notation for trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate?
The canonical SMILES for trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate is CCCCN1C=CN(CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate?
The InChIKey is DPZVXIOIHWSAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O5S2/c1-2-3-6-16-8-9-17(11-16)7-4-5-10-23(18,19)22-24(20,21)12(13,14)15/h8-9H,2-7,10-11H2,1H3.
What are the key properties of trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate?
trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate has a molecular weight of 394.44 g/mol, XLogP of 1.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate is sourced from PubChem (CID 87059952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).