[2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate

C13H13FN2O4S — CID 23343219

IUPAC[2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate
SMILESCC(=O)OCc1cnc(F)n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H13FN2O4S/c1-9-3-5-12(6-4-9)21(18,19)16-11(7-15-13(16)14)8-20-10(2)17/h3-7H,8H2,1-2H3
InChIKeyNJILZLLNJKXPGF-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.63
Rot. Bonds4

About [2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate

[2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate (PubChem CID 23343219) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is [2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate
PubChem CID23343219
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name[2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate
SMILESCC(=O)OCc1cnc(F)n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H13FN2O4S/c1-9-3-5-12(6-4-9)21(18,19)16-11(7-15-13(16)14)8-20-10(2)17/h3-7H,8H2,1-2H3
InChIKeyNJILZLLNJKXPGF-UHFFFAOYSA-N
XLogP1.63
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate?
The IUPAC name of [2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate (CID 23343219) is [2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate.
What is the SMILES notation for [2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate?
The canonical SMILES for [2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate is CC(=O)OCc1cnc(F)n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate?
The InChIKey is NJILZLLNJKXPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-9-3-5-12(6-4-9)21(18,19)16-11(7-15-13(16)14)8-20-10(2)17/h3-7H,8H2,1-2H3.
What are the key properties of [2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate?
[2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate has a molecular weight of 312.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(4-methylphenyl)sulfonylimidazol-4-yl]methyl acetate is sourced from PubChem (CID 23343219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).