4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid

C12H11FN2O4S — CID 43323644

IUPAC4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)CCn2ccnc2)c1
InChIInChI=1S/C12H11FN2O4S/c13-10-2-1-9(12(16)17)7-11(10)20(18,19)6-5-15-4-3-14-8-15/h1-4,7-8H,5-6H2,(H,16,17)
InChIKeyNZFORXFFUZSJNK-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.19
Rot. Bonds5

About 4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid

4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid (PubChem CID 43323644) has the molecular formula C12H11FN2O4S and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid
PubChem CID43323644
Molecular FormulaC12H11FN2O4S
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC Name4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)CCn2ccnc2)c1
InChIInChI=1S/C12H11FN2O4S/c13-10-2-1-9(12(16)17)7-11(10)20(18,19)6-5-15-4-3-14-8-15/h1-4,7-8H,5-6H2,(H,16,17)
InChIKeyNZFORXFFUZSJNK-UHFFFAOYSA-N
XLogP1.19
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid (CID 43323644) is 4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)CCn2ccnc2)c1.
What is the InChIKey of 4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid?
The InChIKey is NZFORXFFUZSJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S/c13-10-2-1-9(12(16)17)7-11(10)20(18,19)6-5-15-4-3-14-8-15/h1-4,7-8H,5-6H2,(H,16,17).
What are the key properties of 4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid?
4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid has a molecular weight of 298.29 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).