2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate

C8H8F3N2O2S- — CID 163668075

IUPAC2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate
SMILESCC(=Cn1c(S(=O)[O-])cnc1C)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2S/c1-5(8(9,10)11)4-13-6(2)12-3-7(13)16(14)15/h3-4H,1-2H3,(H,14,15)/p-1
InChIKeyUOHYIXPVLWATEJ-UHFFFAOYSA-M
MW253.22 g/mol
LogP1.85
Rot. Bonds2

About 2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate

2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate (PubChem CID 163668075) has the molecular formula C8H8F3N2O2S- and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate.

Molecular Properties

Compound Name2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate
PubChem CID163668075
Molecular FormulaC8H8F3N2O2S-
Molecular Weight253.22 g/mol
Exact Mass253.03
IUPAC Name2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate
SMILESCC(=Cn1c(S(=O)[O-])cnc1C)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2S/c1-5(8(9,10)11)4-13-6(2)12-3-7(13)16(14)15/h3-4H,1-2H3,(H,14,15)/p-1
InChIKeyUOHYIXPVLWATEJ-UHFFFAOYSA-M
XLogP1.85
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate?
The IUPAC name of 2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate (CID 163668075) is 2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate.
What is the SMILES notation for 2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate?
The canonical SMILES for 2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate is CC(=Cn1c(S(=O)[O-])cnc1C)C(F)(F)F.
What is the InChIKey of 2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate?
The InChIKey is UOHYIXPVLWATEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9F3N2O2S/c1-5(8(9,10)11)4-13-6(2)12-3-7(13)16(14)15/h3-4H,1-2H3,(H,14,15)/p-1.
What are the key properties of 2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate?
2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate has a molecular weight of 253.22 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate is sourced from PubChem (CID 163668075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).