4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate

C13H21F3N2O5S — CID 87059997

IUPAC4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate
SMILESCCCCn1cc[n+](CCCCS(=O)(=O)O)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H20N2O3S.C2HF3O2/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16;3-2(4,5)1(6)7/h8-9,11H,2-7,10H2,1H3;(H,6,7)
InChIKeyRSAYUMNSEFCQBO-UHFFFAOYSA-N
MW374.38 g/mol
LogP0.54
Rot. Bonds8

About 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate

4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate (PubChem CID 87059997) has the molecular formula C13H21F3N2O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate
PubChem CID87059997
Molecular FormulaC13H21F3N2O5S
Molecular Weight374.38 g/mol
Exact Mass374.11
IUPAC Name4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate
SMILESCCCCn1cc[n+](CCCCS(=O)(=O)O)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H20N2O3S.C2HF3O2/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16;3-2(4,5)1(6)7/h8-9,11H,2-7,10H2,1H3;(H,6,7)
InChIKeyRSAYUMNSEFCQBO-UHFFFAOYSA-N
XLogP0.54
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 50.54
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate?
The IUPAC name of 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate (CID 87059997) is 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate is CCCCn1cc[n+](CCCCS(=O)(=O)O)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate?
The InChIKey is RSAYUMNSEFCQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S.C2HF3O2/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16;3-2(4,5)1(6)7/h8-9,11H,2-7,10H2,1H3;(H,6,7).
What are the key properties of 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate?
4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate has a molecular weight of 374.38 g/mol, XLogP of 0.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 87059997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).