1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid

C5H8F3NO5S — CID 22291041

IUPAC1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)COCCN1
InChIInChI=1S/C3H7NO3S.C2HF3O2/c5-8(6)3-7-2-1-4-8;3-2(4,5)1(6)7/h4H,1-3H2;(H,6,7)
InChIKeyILAMJIKCEKTWIS-UHFFFAOYSA-N
MW251.18 g/mol
LogP-0.47
Rot. Bonds

About 1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid

1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 22291041) has the molecular formula C5H8F3NO5S and a molecular weight of 251.18 g/mol. Its IUPAC name is 1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid
PubChem CID22291041
Molecular FormulaC5H8F3NO5S
Molecular Weight251.18 g/mol
Exact Mass251.01
IUPAC Name1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)COCCN1
InChIInChI=1S/C3H7NO3S.C2HF3O2/c5-8(6)3-7-2-1-4-8;3-2(4,5)1(6)7/h4H,1-3H2;(H,6,7)
InChIKeyILAMJIKCEKTWIS-UHFFFAOYSA-N
XLogP-0.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid (CID 22291041) is 1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S1(=O)COCCN1.
What is the InChIKey of 1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is ILAMJIKCEKTWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO3S.C2HF3O2/c5-8(6)3-7-2-1-4-8;3-2(4,5)1(6)7/h4H,1-3H2;(H,6,7).
What are the key properties of 1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid?
1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 251.18 g/mol, XLogP of -0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-oxathiazinane 3,3-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22291041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).