4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid

C13H15FO3S — CID 117429053

IUPAC4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(SC2COC2)c(F)c1
InChIInChI=1S/C13H15FO3S/c14-11-6-9(2-1-3-13(15)16)4-5-12(11)18-10-7-17-8-10/h4-6,10H,1-3,7-8H2,(H,15,16)
InChIKeyJZHYMCZENMEOTD-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.72
Rot. Bonds6

About 4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid

4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid (PubChem CID 117429053) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is 4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid
PubChem CID117429053
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Name4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(SC2COC2)c(F)c1
InChIInChI=1S/C13H15FO3S/c14-11-6-9(2-1-3-13(15)16)4-5-12(11)18-10-7-17-8-10/h4-6,10H,1-3,7-8H2,(H,15,16)
InChIKeyJZHYMCZENMEOTD-UHFFFAOYSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid?
The IUPAC name of 4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid (CID 117429053) is 4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid?
The canonical SMILES for 4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid is O=C(O)CCCc1ccc(SC2COC2)c(F)c1.
What is the InChIKey of 4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid?
The InChIKey is JZHYMCZENMEOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3S/c14-11-6-9(2-1-3-13(15)16)4-5-12(11)18-10-7-17-8-10/h4-6,10H,1-3,7-8H2,(H,15,16).
What are the key properties of 4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid?
4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid has a molecular weight of 270.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid is sourced from PubChem (CID 117429053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).