2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid

C6H8FNO5S — CID 81298170

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid
SMILESCC1(C)C(=O)N(C(F)C(=O)O)S1(=O)=O
InChIInChI=1S/C6H8FNO5S/c1-6(2)5(11)8(14(6,12)13)3(7)4(9)10/h3H,1-2H3,(H,9,10)
InChIKeyDDGOURKETARSPF-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.68
Rot. Bonds2

About 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid (PubChem CID 81298170) has the molecular formula C6H8FNO5S and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid
PubChem CID81298170
Molecular FormulaC6H8FNO5S
Molecular Weight225.20 g/mol
Exact Mass225.01
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid
SMILESCC1(C)C(=O)N(C(F)C(=O)O)S1(=O)=O
InChIInChI=1S/C6H8FNO5S/c1-6(2)5(11)8(14(6,12)13)3(7)4(9)10/h3H,1-2H3,(H,9,10)
InChIKeyDDGOURKETARSPF-UHFFFAOYSA-N
XLogP-0.68
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid (CID 81298170) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid is CC1(C)C(=O)N(C(F)C(=O)O)S1(=O)=O.
What is the InChIKey of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid?
The InChIKey is DDGOURKETARSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO5S/c1-6(2)5(11)8(14(6,12)13)3(7)4(9)10/h3H,1-2H3,(H,9,10).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid has a molecular weight of 225.20 g/mol, XLogP of -0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81298170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).