4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane

C4H5F6NO4S2 — CID 159242309

IUPAC4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane
SMILESC.O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C3HF6NO4S2.CH4/c4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;/h10H;1H4
InChIKeyKUGCQDFIKLPVJA-UHFFFAOYSA-N
MW309.21 g/mol
LogP0.71
Rot. Bonds

About 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane

4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane (PubChem CID 159242309) has the molecular formula C4H5F6NO4S2 and a molecular weight of 309.21 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane.

Molecular Properties

Compound Name4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane
PubChem CID159242309
Molecular FormulaC4H5F6NO4S2
Molecular Weight309.21 g/mol
Exact Mass308.96
IUPAC Name4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane
SMILESC.O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C3HF6NO4S2.CH4/c4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;/h10H;1H4
InChIKeyKUGCQDFIKLPVJA-UHFFFAOYSA-N
XLogP0.71
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
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 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane?
The IUPAC name of 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane (CID 159242309) is 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane.
What is the SMILES notation for 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane?
The canonical SMILES for 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane is C.O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane?
The InChIKey is KUGCQDFIKLPVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF6NO4S2.CH4/c4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;/h10H;1H4.
What are the key properties of 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane?
4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane has a molecular weight of 309.21 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 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methane is sourced from PubChem (CID 159242309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).