3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid

C19H15FO2S — CID 141142215

IUPAC3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc2cc(-c3ccc(F)cc3)ccc2c1
InChIInChI=1S/C19H15FO2S/c20-17-6-3-13(4-7-17)14-1-2-16-12-18(8-5-15(16)11-14)23-10-9-19(21)22/h1-8,11-12H,9-10H2,(H,21,22)
InChIKeyIOUNRKHMVXDGBL-UHFFFAOYSA-N
MW326.39 g/mol
LogP5.21
Rot. Bonds5

About 3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid

3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid (PubChem CID 141142215) has the molecular formula C19H15FO2S and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid
PubChem CID141142215
Molecular FormulaC19H15FO2S
Molecular Weight326.39 g/mol
Exact Mass326.08
IUPAC Name3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc2cc(-c3ccc(F)cc3)ccc2c1
InChIInChI=1S/C19H15FO2S/c20-17-6-3-13(4-7-17)14-1-2-16-12-18(8-5-15(16)11-14)23-10-9-19(21)22/h1-8,11-12H,9-10H2,(H,21,22)
InChIKeyIOUNRKHMVXDGBL-UHFFFAOYSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid (CID 141142215) is 3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid is O=C(O)CCSc1ccc2cc(-c3ccc(F)cc3)ccc2c1.
What is the InChIKey of 3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid?
The InChIKey is IOUNRKHMVXDGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO2S/c20-17-6-3-13(4-7-17)14-1-2-16-12-18(8-5-15(16)11-14)23-10-9-19(21)22/h1-8,11-12H,9-10H2,(H,21,22).
What are the key properties of 3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid?
3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid has a molecular weight of 326.39 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-fluorophenyl)naphthalen-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 141142215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).