4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid

C11H8FNO3S — CID 106926117

IUPAC4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(CSc2ncco2)c1
InChIInChI=1S/C11H8FNO3S/c12-9-2-1-7(10(14)15)5-8(9)6-17-11-13-3-4-16-11/h1-5H,6H2,(H,14,15)
InChIKeyMPKVQWRRYWLOCE-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.80
Rot. Bonds4

About 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid

4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid (PubChem CID 106926117) has the molecular formula C11H8FNO3S and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
PubChem CID106926117
Molecular FormulaC11H8FNO3S
Molecular Weight253.25 g/mol
Exact Mass253.02
IUPAC Name4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(CSc2ncco2)c1
InChIInChI=1S/C11H8FNO3S/c12-9-2-1-7(10(14)15)5-8(9)6-17-11-13-3-4-16-11/h1-5H,6H2,(H,14,15)
InChIKeyMPKVQWRRYWLOCE-UHFFFAOYSA-N
XLogP2.80
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
CID 106920710
2-Fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106920761
Methyl 2-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoate
CID 106920762
3,5-Difluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921063
3-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921109
1-(4-Fluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
CID 106923916
1-(2,4-Difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one
CID 106923918
1-(3-Fluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
CID 106923923
1-(4-Fluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one
CID 106923960
1-(5-Fluoro-2-hydroxyphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
CID 106923961
1-(3,4-Difluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)propan-1-one
CID 106923965
1-(2-Fluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
CID 106923983

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid (CID 106926117) is 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(F)c(CSc2ncco2)c1.
What is the InChIKey of 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is MPKVQWRRYWLOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3S/c12-9-2-1-7(10(14)15)5-8(9)6-17-11-13-3-4-16-11/h1-5H,6H2,(H,14,15).
What are the key properties of 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid?
4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 253.25 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 106926117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).