2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid

C16H13FO3S — CID 54557701

IUPAC2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)Cc1cc(F)ccc1S2=O
InChIInChI=1S/C16H13FO3S/c1-9(16(18)19)10-2-4-14-11(6-10)7-12-8-13(17)3-5-15(12)21(14)20/h2-6,8-9H,7H2,1H3,(H,18,19)
InChIKeyZOHXYKILJIUAQF-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.08
Rot. Bonds2

About 2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid

2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid (PubChem CID 54557701) has the molecular formula C16H13FO3S and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid
PubChem CID54557701
Molecular FormulaC16H13FO3S
Molecular Weight304.34 g/mol
Exact Mass304.06
IUPAC Name2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)Cc1cc(F)ccc1S2=O
InChIInChI=1S/C16H13FO3S/c1-9(16(18)19)10-2-4-14-11(6-10)7-12-8-13(17)3-5-15(12)21(14)20/h2-6,8-9H,7H2,1H3,(H,18,19)
InChIKeyZOHXYKILJIUAQF-UHFFFAOYSA-N
XLogP3.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid?
The IUPAC name of 2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid (CID 54557701) is 2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid.
What is the SMILES notation for 2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid?
The canonical SMILES for 2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)Cc1cc(F)ccc1S2=O.
What is the InChIKey of 2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid?
The InChIKey is ZOHXYKILJIUAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3S/c1-9(16(18)19)10-2-4-14-11(6-10)7-12-8-13(17)3-5-15(12)21(14)20/h2-6,8-9H,7H2,1H3,(H,18,19).
What are the key properties of 2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid?
2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid has a molecular weight of 304.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid is sourced from PubChem (CID 54557701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).