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

C11H8FNO3S — CID 106920761

IUPAC2-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2ncco2)cc1F
InChIInChI=1S/C11H8FNO3S/c12-9-5-7(1-2-8(9)10(14)15)6-17-11-13-3-4-16-11/h1-5H,6H2,(H,14,15)
InChIKeyDPTCFQMVRWYHNG-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.80
Rot. Bonds4

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

2-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid (PubChem CID 106920761) has the molecular formula C11H8FNO3S and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
PubChem CID106920761
Molecular FormulaC11H8FNO3S
Molecular Weight253.25 g/mol
Exact Mass253.02
IUPAC Name2-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2ncco2)cc1F
InChIInChI=1S/C11H8FNO3S/c12-9-5-7(1-2-8(9)10(14)15)6-17-11-13-3-4-16-11/h1-5H,6H2,(H,14,15)
InChIKeyDPTCFQMVRWYHNG-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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid (CID 106920761) is 2-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSc2ncco2)cc1F.
What is the InChIKey of 2-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is DPTCFQMVRWYHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3S/c12-9-5-7(1-2-8(9)10(14)15)6-17-11-13-3-4-16-11/h1-5H,6H2,(H,14,15).
What are the key properties of 2-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid?
2-fluoro-4-(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 2-fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 106920761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).