4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide

C3H2F5NO4S2 — CID 58220488

IUPAC4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESO=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1F
InChIInChI=1S/C3H2F5NO4S2/c4-1-2(5,6)3(7,8)15(12,13)9-14(1,10)11/h1,9H
InChIKeyAUIKEBZICOARIP-UHFFFAOYSA-N
MW275.18 g/mol
LogP-0.23
Rot. Bonds

About 4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide

4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide (PubChem CID 58220488) has the molecular formula C3H2F5NO4S2 and a molecular weight of 275.18 g/mol. Its IUPAC name is 4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide
PubChem CID58220488
Molecular FormulaC3H2F5NO4S2
Molecular Weight275.18 g/mol
Exact Mass274.93
IUPAC Name4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESO=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1F
InChIInChI=1S/C3H2F5NO4S2/c4-1-2(5,6)3(7,8)15(12,13)9-14(1,10)11/h1,9H
InChIKeyAUIKEBZICOARIP-UHFFFAOYSA-N
XLogP-0.23
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The IUPAC name of 4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide (CID 58220488) is 4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide.
What is the SMILES notation for 4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The canonical SMILES for 4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide is O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1F.
What is the InChIKey of 4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The InChIKey is AUIKEBZICOARIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F5NO4S2/c4-1-2(5,6)3(7,8)15(12,13)9-14(1,10)11/h1,9H.
What are the key properties of 4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide has a molecular weight of 275.18 g/mol, XLogP of -0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6-pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide is sourced from PubChem (CID 58220488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).