3-fluoro-4-imidazol-1-ylbenzenesulfinic acid

C9H7FN2O2S — CID 68530217

IUPAC3-fluoro-4-imidazol-1-ylbenzenesulfinic acid
SMILESO=S(O)c1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C9H7FN2O2S/c10-8-5-7(15(13)14)1-2-9(8)12-4-3-11-6-12/h1-6H,(H,13,14)
InChIKeySBNASSYGMZMNJN-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.59
Rot. Bonds2

About 3-fluoro-4-imidazol-1-ylbenzenesulfinic acid

3-fluoro-4-imidazol-1-ylbenzenesulfinic acid (PubChem CID 68530217) has the molecular formula C9H7FN2O2S and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-fluoro-4-imidazol-1-ylbenzenesulfinic acid.

Molecular Properties

Compound Name3-fluoro-4-imidazol-1-ylbenzenesulfinic acid
PubChem CID68530217
Molecular FormulaC9H7FN2O2S
Molecular Weight226.23 g/mol
Exact Mass226.02
IUPAC Name3-fluoro-4-imidazol-1-ylbenzenesulfinic acid
SMILESO=S(O)c1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C9H7FN2O2S/c10-8-5-7(15(13)14)1-2-9(8)12-4-3-11-6-12/h1-6H,(H,13,14)
InChIKeySBNASSYGMZMNJN-UHFFFAOYSA-N
XLogP1.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid
CID 117339835
ethane;1-(2-fluoro-4-methylphenyl)imidazole
CID 143815689
2-(3-fluoro-4-imidazol-1-ylphenyl)-2-hydroxyacetic acid
CID 117344197
O-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]hydroxylamine
CID 117295563
3-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 66960769
1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117404498
1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole
CID 117308930
1-[2-fluoro-4-(1-methoxyethyl)phenyl]imidazole
CID 155472277
(2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
CID 119860264
5,8-di(imidazol-1-yl)quinoxaline
CID 132507181
2-(3-fluoro-4-imidazol-1-ylphenyl)imidazo[1,2-b][1,2,4]triazine
CID 141215059
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pyrimidin-2-amine
CID 47406236

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-imidazol-1-ylbenzenesulfinic acid?
The IUPAC name of 3-fluoro-4-imidazol-1-ylbenzenesulfinic acid (CID 68530217) is 3-fluoro-4-imidazol-1-ylbenzenesulfinic acid.
What is the SMILES notation for 3-fluoro-4-imidazol-1-ylbenzenesulfinic acid?
The canonical SMILES for 3-fluoro-4-imidazol-1-ylbenzenesulfinic acid is O=S(O)c1ccc(-n2ccnc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-imidazol-1-ylbenzenesulfinic acid?
The InChIKey is SBNASSYGMZMNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2S/c10-8-5-7(15(13)14)1-2-9(8)12-4-3-11-6-12/h1-6H,(H,13,14).
What are the key properties of 3-fluoro-4-imidazol-1-ylbenzenesulfinic acid?
3-fluoro-4-imidazol-1-ylbenzenesulfinic acid has a molecular weight of 226.23 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-imidazol-1-ylbenzenesulfinic acid is sourced from PubChem (CID 68530217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).