1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane

C8H17F3N2O3S2 — CID 174974522

IUPAC1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane
SMILESCCCS(=O)(=O)O.CS(F)(F)F.Cn1ccnc1
InChIInChI=1S/C4H6N2.C3H8O3S.CH3F3S/c1-6-3-2-5-4-6;1-2-3-7(4,5)6;1-5(2,3)4/h2-4H,1H3;2-3H2,1H3,(H,4,5,6);1H3
InChIKeyZCXGPDRIYUUCNE-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.78
Rot. Bonds2

About 1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane

1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane (PubChem CID 174974522) has the molecular formula C8H17F3N2O3S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane.

Molecular Properties

Compound Name1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane
PubChem CID174974522
Molecular FormulaC8H17F3N2O3S2
Molecular Weight310.36 g/mol
Exact Mass310.06
IUPAC Name1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane
SMILESCCCS(=O)(=O)O.CS(F)(F)F.Cn1ccnc1
InChIInChI=1S/C4H6N2.C3H8O3S.CH3F3S/c1-6-3-2-5-4-6;1-2-3-7(4,5)6;1-5(2,3)4/h2-4H,1H3;2-3H2,1H3,(H,4,5,6);1H3
InChIKeyZCXGPDRIYUUCNE-UHFFFAOYSA-N
XLogP2.78
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane?
The IUPAC name of 1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane (CID 174974522) is 1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane.
What is the SMILES notation for 1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane?
The canonical SMILES for 1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane is CCCS(=O)(=O)O.CS(F)(F)F.Cn1ccnc1.
What is the InChIKey of 1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane?
The InChIKey is ZCXGPDRIYUUCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C3H8O3S.CH3F3S/c1-6-3-2-5-4-6;1-2-3-7(4,5)6;1-5(2,3)4/h2-4H,1H3;2-3H2,1H3,(H,4,5,6);1H3.
What are the key properties of 1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane?
1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane has a molecular weight of 310.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane is sourced from PubChem (CID 174974522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).