2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid

C7H11FO5S — CID 79366164

IUPAC2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid
SMILESO=C(O)C(F)C1(O)CCCS(=O)(=O)C1
InChIInChI=1S/C7H11FO5S/c8-5(6(9)10)7(11)2-1-3-14(12,13)4-7/h5,11H,1-4H2,(H,9,10)
InChIKeyZDUVOHACKSRRHW-UHFFFAOYSA-N
MW226.22 g/mol
LogP-0.65
Rot. Bonds2

About 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid

2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid (PubChem CID 79366164) has the molecular formula C7H11FO5S and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid
PubChem CID79366164
Molecular FormulaC7H11FO5S
Molecular Weight226.22 g/mol
Exact Mass226.03
IUPAC Name2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid
SMILESO=C(O)C(F)C1(O)CCCS(=O)(=O)C1
InChIInChI=1S/C7H11FO5S/c8-5(6(9)10)7(11)2-1-3-14(12,13)4-7/h5,11H,1-4H2,(H,9,10)
InChIKeyZDUVOHACKSRRHW-UHFFFAOYSA-N
XLogP-0.65
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid (CID 79366164) is 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid is O=C(O)C(F)C1(O)CCCS(=O)(=O)C1.
What is the InChIKey of 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid?
The InChIKey is ZDUVOHACKSRRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO5S/c8-5(6(9)10)7(11)2-1-3-14(12,13)4-7/h5,11H,1-4H2,(H,9,10).
What are the key properties of 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid?
2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid has a molecular weight of 226.22 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid is sourced from PubChem (CID 79366164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).