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

C15H11FO5S — CID 54539474

IUPAC2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)S(=O)(=O)c1ccc(F)cc1O2
InChIInChI=1S/C15H11FO5S/c1-8(15(17)18)9-2-4-11-14(6-9)22(19,20)13-5-3-10(16)7-12(13)21-11/h2-8H,1H3,(H,17,18)
InChIKeyZCCUIJALQORSEM-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.95
Rot. Bonds2

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

2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid (PubChem CID 54539474) has the molecular formula C15H11FO5S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid
PubChem CID54539474
Molecular FormulaC15H11FO5S
Molecular Weight322.31 g/mol
Exact Mass322.03
IUPAC Name2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)S(=O)(=O)c1ccc(F)cc1O2
InChIInChI=1S/C15H11FO5S/c1-8(15(17)18)9-2-4-11-14(6-9)22(19,20)13-5-3-10(16)7-12(13)21-11/h2-8H,1H3,(H,17,18)
InChIKeyZCCUIJALQORSEM-UHFFFAOYSA-N
XLogP2.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.95
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)propanoic acid?
The IUPAC name of 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid (CID 54539474) is 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid.
What is the SMILES notation for 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid?
The canonical SMILES for 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)S(=O)(=O)c1ccc(F)cc1O2.
What is the InChIKey of 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid?
The InChIKey is ZCCUIJALQORSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO5S/c1-8(15(17)18)9-2-4-11-14(6-9)22(19,20)13-5-3-10(16)7-12(13)21-11/h2-8H,1H3,(H,17,18).
What are the key properties of 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid?
2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid has a molecular weight of 322.31 g/mol, XLogP of 2.95, 2 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)propanoic acid is sourced from PubChem (CID 54539474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).