2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid

C5H6F2O4S — CID 105452600

IUPAC2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)C1CS(=O)(=O)C1
InChIInChI=1S/C5H6F2O4S/c6-5(7,4(8)9)3-1-12(10,11)2-3/h3H,1-2H2,(H,8,9)
InChIKeyIZULMKLWWDNQNZ-UHFFFAOYSA-N
MW200.16 g/mol
LogP-0.25
Rot. Bonds2

About 2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid

2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid (PubChem CID 105452600) has the molecular formula C5H6F2O4S and a molecular weight of 200.16 g/mol. Its IUPAC name is 2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid
PubChem CID105452600
Molecular FormulaC5H6F2O4S
Molecular Weight200.16 g/mol
Exact Mass200.00
IUPAC Name2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)C1CS(=O)(=O)C1
InChIInChI=1S/C5H6F2O4S/c6-5(7,4(8)9)3-1-12(10,11)2-3/h3H,1-2H2,(H,8,9)
InChIKeyIZULMKLWWDNQNZ-UHFFFAOYSA-N
XLogP-0.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid (CID 105452600) is 2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid is O=C(O)C(F)(F)C1CS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid?
The InChIKey is IZULMKLWWDNQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O4S/c6-5(7,4(8)9)3-1-12(10,11)2-3/h3H,1-2H2,(H,8,9).
What are the key properties of 2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid?
2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid has a molecular weight of 200.16 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothietan-3-yl)-2,2-difluoroacetic acid is sourced from PubChem (CID 105452600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).