1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium

C11H13F6N2O4S2+ — CID 175165985

IUPAC1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium
SMILESO=S(=O)(C=Cn1cc[n+](CCCCS(=O)(=O)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H13F6N2O4S2/c12-10(13,14)24(20,21)7-2-1-3-18-4-5-19(9-18)6-8-25(22,23)11(15,16)17/h4-6,8-9H,1-3,7H2/q+1
InChIKeyIVQQDVPFDMFISK-UHFFFAOYSA-N
MW415.36 g/mol
LogP1.85
Rot. Bonds7

About 1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium

1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium (PubChem CID 175165985) has the molecular formula C11H13F6N2O4S2+ and a molecular weight of 415.36 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium
PubChem CID175165985
Molecular FormulaC11H13F6N2O4S2+
Molecular Weight415.36 g/mol
Exact Mass415.02
IUPAC Name1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium
SMILESO=S(=O)(C=Cn1cc[n+](CCCCS(=O)(=O)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H13F6N2O4S2/c12-10(13,14)24(20,21)7-2-1-3-18-4-5-19(9-18)6-8-25(22,23)11(15,16)17/h4-6,8-9H,1-3,7H2/q+1
InChIKeyIVQQDVPFDMFISK-UHFFFAOYSA-N
XLogP1.85
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium?
The IUPAC name of 1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium (CID 175165985) is 1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium.
What is the SMILES notation for 1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium?
The canonical SMILES for 1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium is O=S(=O)(C=Cn1cc[n+](CCCCS(=O)(=O)C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium?
The InChIKey is IVQQDVPFDMFISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6N2O4S2/c12-10(13,14)24(20,21)7-2-1-3-18-4-5-19(9-18)6-8-25(22,23)11(15,16)17/h4-6,8-9H,1-3,7H2/q+1.
What are the key properties of 1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium?
1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium has a molecular weight of 415.36 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfonyl)butyl]-3-[2-(trifluoromethylsulfonyl)ethenyl]imidazol-1-ium is sourced from PubChem (CID 175165985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).