(2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite

C4H5FN2O3S — CID 174313157

IUPAC(2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite
SMILESCn1cc(OS(=O)O)nc1F
InChIInChI=1S/C4H5FN2O3S/c1-7-2-3(6-4(7)5)10-11(8)9/h2H,1H3,(H,8,9)
InChIKeyWVWADQCGZJLVNY-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.07
Rot. Bonds2

About (2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite

(2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite (PubChem CID 174313157) has the molecular formula C4H5FN2O3S and a molecular weight of 180.16 g/mol. Its IUPAC name is (2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite.

Molecular Properties

Compound Name(2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite
PubChem CID174313157
Molecular FormulaC4H5FN2O3S
Molecular Weight180.16 g/mol
Exact Mass180.00
IUPAC Name(2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite
SMILESCn1cc(OS(=O)O)nc1F
InChIInChI=1S/C4H5FN2O3S/c1-7-2-3(6-4(7)5)10-11(8)9/h2H,1H3,(H,8,9)
InChIKeyWVWADQCGZJLVNY-UHFFFAOYSA-N
XLogP0.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

NoName_52
CID 26009888
1-methyl-1H-imidazol-4-ol
CID 57072308
N-methylimidazole hydrogen sulfate
CID 129738165
1-Methylimidazole sulfate
CID 138376780
2-Fluoro-3-methylimidazol-4-ol
CID 54409593
1-Methyl-4-(trifluoromethoxy)imidazole
CID 123263183
1-Methyl-5-(trifluoromethoxy)imidazole
CID 123853804
(3-Ethyl-2-methylimidazol-4-yl) trifluoromethanesulfonate
CID 140041989
(2-Fluoro-1-methylimidazol-4-yl) sulfite
CID 174313156
2,4-dimethoxy-1H-imidazole-1-carbonitrile
CID 45088365
5-Methoxy-1-methylimidazole
CID 817150
4-Methoxy-1-methylimidazole
CID 18622352

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite?
The IUPAC name of (2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite (CID 174313157) is (2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite.
What is the SMILES notation for (2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite?
The canonical SMILES for (2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite is Cn1cc(OS(=O)O)nc1F.
What is the InChIKey of (2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite?
The InChIKey is WVWADQCGZJLVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FN2O3S/c1-7-2-3(6-4(7)5)10-11(8)9/h2H,1H3,(H,8,9).
What are the key properties of (2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite?
(2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite has a molecular weight of 180.16 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-1-methylimidazol-4-yl) hydrogen sulfite is sourced from PubChem (CID 174313157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).