5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid

C12H11FN2O4S — CID 117224793

IUPAC5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid
SMILESCS(=O)(=O)c1nc(C(=O)O)c(Cc2cccc(F)c2)[nH]1
InChIInChI=1S/C12H11FN2O4S/c1-20(18,19)12-14-9(10(15-12)11(16)17)6-7-3-2-4-8(13)5-7/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyKTCGQLZHBUGCQP-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.24
Rot. Bonds4

About 5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid

5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid (PubChem CID 117224793) has the molecular formula C12H11FN2O4S and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid
PubChem CID117224793
Molecular FormulaC12H11FN2O4S
Molecular Weight298.30 g/mol
Exact Mass298.04
IUPAC Name5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid
SMILESCS(=O)(=O)c1nc(C(=O)O)c(Cc2cccc(F)c2)[nH]1
InChIInChI=1S/C12H11FN2O4S/c1-20(18,19)12-14-9(10(15-12)11(16)17)6-7-3-2-4-8(13)5-7/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyKTCGQLZHBUGCQP-UHFFFAOYSA-N
XLogP1.24
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 62746115
2-[(3-fluorophenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 62251169
5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid
CID 117224893
4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
CID 117224952
4-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 84724580
2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 69474569
[3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate
CID 23335136
1-(3-fluorophenyl)-3-methylsulfonylpropan-2-one
CID 62474533
5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479199
3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid
CID 115093000
5-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 83952471
2-(3-fluorophenyl)-5-propan-2-yl-1H-imidazole-4-carboxylic acid
CID 43445116

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid (CID 117224793) is 5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid is CS(=O)(=O)c1nc(C(=O)O)c(Cc2cccc(F)c2)[nH]1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid?
The InChIKey is KTCGQLZHBUGCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S/c1-20(18,19)12-14-9(10(15-12)11(16)17)6-7-3-2-4-8(13)5-7/h2-5H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid?
5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-2-methylsulfonyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 117224793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).