5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid

C11H8FNO3S — CID 106926080

IUPAC5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
SMILESCc1coc(Sc2ccc(F)cc2C(=O)O)n1
InChIInChI=1S/C11H8FNO3S/c1-6-5-16-11(13-6)17-9-3-2-7(12)4-8(9)10(14)15/h2-5H,1H3,(H,14,15)
InChIKeyFTJHRUYQHGNNQV-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.97
Rot. Bonds3

About 5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid

5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid (PubChem CID 106926080) has the molecular formula C11H8FNO3S and a molecular weight of 253.25 g/mol. Its IUPAC name is 5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
PubChem CID106926080
Molecular FormulaC11H8FNO3S
Molecular Weight253.25 g/mol
Exact Mass253.02
IUPAC Name5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
SMILESCc1coc(Sc2ccc(F)cc2C(=O)O)n1
InChIInChI=1S/C11H8FNO3S/c1-6-5-16-11(13-6)17-9-3-2-7(12)4-8(9)10(14)15/h2-5H,1H3,(H,14,15)
InChIKeyFTJHRUYQHGNNQV-UHFFFAOYSA-N
XLogP2.97
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid (CID 106926080) is 5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid is Cc1coc(Sc2ccc(F)cc2C(=O)O)n1.
What is the InChIKey of 5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
The InChIKey is FTJHRUYQHGNNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3S/c1-6-5-16-11(13-6)17-9-3-2-7(12)4-8(9)10(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid?
5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid has a molecular weight of 253.25 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 106926080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).