4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid

C13H13FN2O3S — CID 114530978

IUPAC4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid
SMILESCn1ccnc1CCS(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H13FN2O3S/c1-16-6-5-15-12(16)4-7-20(19)11-8-9(13(17)18)2-3-10(11)14/h2-3,5-6,8H,4,7H2,1H3,(H,17,18)
InChIKeyFXXDZADMPXSCES-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.61
Rot. Bonds5

About 4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid

4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid (PubChem CID 114530978) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid
PubChem CID114530978
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid
SMILESCn1ccnc1CCS(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H13FN2O3S/c1-16-6-5-15-12(16)4-7-20(19)11-8-9(13(17)18)2-3-10(11)14/h2-3,5-6,8H,4,7H2,1H3,(H,17,18)
InChIKeyFXXDZADMPXSCES-UHFFFAOYSA-N
XLogP1.61
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-butylsulfinyl-4-fluorobenzoic acid
CID 80558161
2-[2-(4-fluorophenyl)sulfinylethyl]-1-methylimidazole
CID 114532219
4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid
CID 113437078
5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline
CID 114533054
3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid
CID 80558204
2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 114528797
3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid
CID 117096768
1-(4-fluoro-3-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 115784488
4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid
CID 80558243
4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid
CID 63072890
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179
2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid
CID 113371667

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid (CID 114530978) is 4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid is Cn1ccnc1CCS(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid?
The InChIKey is FXXDZADMPXSCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-16-6-5-15-12(16)4-7-20(19)11-8-9(13(17)18)2-3-10(11)14/h2-3,5-6,8H,4,7H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid?
4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid has a molecular weight of 296.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid is sourced from PubChem (CID 114530978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).