3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid

C8H15F3N2O6S2 — CID 91392540

IUPAC3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCN1C=CN(CCCS(=O)(=O)O)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H14N2O3S.CHF3O3S/c1-8-4-5-9(7-8)3-2-6-13(10,11)12;2-1(3,4)8(5,6)7/h4-5H,2-3,6-7H2,1H3,(H,10,11,12);(H,5,6,7)
InChIKeyHHJKSRMFQWTIKC-UHFFFAOYSA-N
MW356.34 g/mol
LogP0.33
Rot. Bonds4

About 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid

3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid (PubChem CID 91392540) has the molecular formula C8H15F3N2O6S2 and a molecular weight of 356.34 g/mol. Its IUPAC name is 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
PubChem CID91392540
Molecular FormulaC8H15F3N2O6S2
Molecular Weight356.34 g/mol
Exact Mass356.03
IUPAC Name3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCN1C=CN(CCCS(=O)(=O)O)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H14N2O3S.CHF3O3S/c1-8-4-5-9(7-8)3-2-6-13(10,11)12;2-1(3,4)8(5,6)7/h4-5H,2-3,6-7H2,1H3,(H,10,11,12);(H,5,6,7)
InChIKeyHHJKSRMFQWTIKC-UHFFFAOYSA-N
XLogP0.33
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid (CID 91392540) is 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid is CN1C=CN(CCCS(=O)(=O)O)C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is HHJKSRMFQWTIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3S.CHF3O3S/c1-8-4-5-9(7-8)3-2-6-13(10,11)12;2-1(3,4)8(5,6)7/h4-5H,2-3,6-7H2,1H3,(H,10,11,12);(H,5,6,7).
What are the key properties of 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 356.34 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 91392540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).