4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide

C4HF8NO4S2 — CID 58059859

IUPAC4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESO=S1(=O)NS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C4HF8NO4S2/c5-1(6)2(7,3(8,9)10)18(14,15)13-19(16,17)4(1,11)12/h13H
InChIKeyHYUOTOAYASQSOS-UHFFFAOYSA-N
MW343.17 g/mol
LogP0.71
Rot. Bonds

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

4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide (PubChem CID 58059859) has the molecular formula C4HF8NO4S2 and a molecular weight of 343.17 g/mol. Its IUPAC name is 4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide
PubChem CID58059859
Molecular FormulaC4HF8NO4S2
Molecular Weight343.17 g/mol
Exact Mass342.92
IUPAC Name4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESO=S1(=O)NS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C4HF8NO4S2/c5-1(6)2(7,3(8,9)10)18(14,15)13-19(16,17)4(1,11)12/h13H
InChIKeyHYUOTOAYASQSOS-UHFFFAOYSA-N
XLogP0.71
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 50.71
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-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The IUPAC name of 4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide (CID 58059859) is 4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide.
What is the SMILES notation for 4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The canonical SMILES for 4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide is O=S1(=O)NS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)C1(F)F.
What is the InChIKey of 4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The InChIKey is HYUOTOAYASQSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF8NO4S2/c5-1(6)2(7,3(8,9)10)18(14,15)13-19(16,17)4(1,11)12/h13H.
What are the key properties of 4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide has a molecular weight of 343.17 g/mol, XLogP of 0.71, 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-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide is sourced from PubChem (CID 58059859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).