2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid

C16H13FO5S — CID 54300191

IUPAC2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid
SMILESCCC(C(=O)O)c1ccc2c(c1)S(=O)(=O)c1ccc(F)cc1O2
InChIInChI=1S/C16H13FO5S/c1-2-11(16(18)19)9-3-5-12-15(7-9)23(20,21)14-6-4-10(17)8-13(14)22-12/h3-8,11H,2H2,1H3,(H,18,19)
InChIKeySDQNBOMAPJMQTO-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.34
Rot. Bonds3

About 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid

2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid (PubChem CID 54300191) has the molecular formula C16H13FO5S and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid
PubChem CID54300191
Molecular FormulaC16H13FO5S
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid
SMILESCCC(C(=O)O)c1ccc2c(c1)S(=O)(=O)c1ccc(F)cc1O2
InChIInChI=1S/C16H13FO5S/c1-2-11(16(18)19)9-3-5-12-15(7-9)23(20,21)14-6-4-10(17)8-13(14)22-12/h3-8,11H,2H2,1H3,(H,18,19)
InChIKeySDQNBOMAPJMQTO-UHFFFAOYSA-N
XLogP3.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid?
The IUPAC name of 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid (CID 54300191) is 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid.
What is the SMILES notation for 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid?
The canonical SMILES for 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid is CCC(C(=O)O)c1ccc2c(c1)S(=O)(=O)c1ccc(F)cc1O2.
What is the InChIKey of 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid?
The InChIKey is SDQNBOMAPJMQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO5S/c1-2-11(16(18)19)9-3-5-12-15(7-9)23(20,21)14-6-4-10(17)8-13(14)22-12/h3-8,11H,2H2,1H3,(H,18,19).
What are the key properties of 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid?
2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid has a molecular weight of 336.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid is sourced from PubChem (CID 54300191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).