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

C4H4FN2O3S- — CID 174313156

IUPAC(2-fluoro-1-methylimidazol-4-yl) 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)/p-1
InChIKeyWVWADQCGZJLVNY-UHFFFAOYSA-M
MW179.15 g/mol
LogP-0.27
Rot. Bonds2

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

(2-fluoro-1-methylimidazol-4-yl) sulfite (PubChem CID 174313156) has the molecular formula C4H4FN2O3S- and a molecular weight of 179.15 g/mol. Its IUPAC name is (2-fluoro-1-methylimidazol-4-yl) sulfite.

Molecular Properties

Compound Name(2-fluoro-1-methylimidazol-4-yl) sulfite
PubChem CID174313156
Molecular FormulaC4H4FN2O3S-
Molecular Weight179.15 g/mol
Exact Mass178.99
IUPAC Name(2-fluoro-1-methylimidazol-4-yl) 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)/p-1
InChIKeyWVWADQCGZJLVNY-UHFFFAOYSA-M
XLogP-0.27
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
1-Methylimidazole sulfate
CID 138376780
2-Fluoro-3-methylimidazol-4-ol
CID 54409593
1,2-Dimethyl-5-(trifluoromethoxy)imidazole
CID 118466146
1,2-Dimethyl-4-(trifluoromethoxy)imidazole
CID 118466330
1-Methyl-4-(trifluoromethoxy)imidazole
CID 123263183
1-Methyl-5-(trifluoromethoxy)imidazole
CID 123853804
(3-Ethyl-2-methylimidazol-4-yl) trifluoromethanesulfonate
CID 140041989
2,4-dimethoxy-1H-imidazole-1-carbonitrile
CID 45088365
(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate
CID 87643870
(2-Fluoro-1-methylimidazol-4-yl) hydrogen sulfite
CID 174313157

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-1-methylimidazol-4-yl) sulfite?
The IUPAC name of (2-fluoro-1-methylimidazol-4-yl) sulfite (CID 174313156) is (2-fluoro-1-methylimidazol-4-yl) sulfite.
What is the SMILES notation for (2-fluoro-1-methylimidazol-4-yl) sulfite?
The canonical SMILES for (2-fluoro-1-methylimidazol-4-yl) sulfite is Cn1cc(OS(=O)[O-])nc1F.
What is the InChIKey of (2-fluoro-1-methylimidazol-4-yl) sulfite?
The InChIKey is WVWADQCGZJLVNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5FN2O3S/c1-7-2-3(6-4(7)5)10-11(8)9/h2H,1H3,(H,8,9)/p-1.
What are the key properties of (2-fluoro-1-methylimidazol-4-yl) sulfite?
(2-fluoro-1-methylimidazol-4-yl) sulfite has a molecular weight of 179.15 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-1-methylimidazol-4-yl) sulfite is sourced from PubChem (CID 174313156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).