4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C3HF5NO4S2- — CID 58220487

IUPAC4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESO=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1F
InChIInChI=1S/C3HF5NO4S2/c4-1-2(5,6)3(7,8)15(12,13)9-14(1,10)11/h1H/q-1
InChIKeyHLXSEWZWSMOQED-UHFFFAOYSA-N
MW274.17 g/mol
LogP0.56
Rot. Bonds

About 4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 58220487) has the molecular formula C3HF5NO4S2- and a molecular weight of 274.17 g/mol. Its IUPAC name is 4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
PubChem CID58220487
Molecular FormulaC3HF5NO4S2-
Molecular Weight274.17 g/mol
Exact Mass273.93
IUPAC Name4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESO=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1F
InChIInChI=1S/C3HF5NO4S2/c4-1-2(5,6)3(7,8)15(12,13)9-14(1,10)11/h1H/q-1
InChIKeyHLXSEWZWSMOQED-UHFFFAOYSA-N
XLogP0.56
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide with MolForge

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Related Compounds

4,4,5,5,6,6-Hexafluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6,2-dithiazinan-2-ide
CID 18684094
[S-(difluoromethyl)-N-(2,2,2-trifluoroethylsulfonyl)sulfonimidoyl] hypofluorite
CID 20705435
4,4,5,5-Tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 23593419
4,4,5,5-Tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 23593420
4,4,5,5-Tetrafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 57583623
4,4,5,5-Tetrafluoro-6-(trifluoromethyl)-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 57669246
4,4,5,5-Tetrafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 57669247
3,3,4,4-Tetrafluoro-1,2,6-oxadithiane 2,2,6,6-tetraoxide
CID 58040761
4,4,5,5,6-Pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 58220488
4,4,5,5,6-Pentafluoro-6-methyl-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 58341495
4,4,6,6-Tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 58481020
4,4,6,6-Tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 58481021

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The IUPAC name of 4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 58220487) is 4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.
What is the SMILES notation for 4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The canonical SMILES for 4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1F.
What is the InChIKey of 4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The InChIKey is HLXSEWZWSMOQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF5NO4S2/c4-1-2(5,6)3(7,8)15(12,13)9-14(1,10)11/h1H/q-1.
What are the key properties of 4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 274.17 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6-pentafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 58220487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).