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

C4F8NO4S2- — CID 58059858

IUPAC4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESO=S1(=O)[N-]S(=O)(=O)C(F)(C(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C4F8NO4S2/c5-1(6)2(7,3(8,9)10)18(14,15)13-19(16,17)4(1,11)12/q-1
InChIKeyPJCIRBFYTWTATO-UHFFFAOYSA-N
MW342.17 g/mol
LogP1.49
Rot. Bonds

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

4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 58059858) has the molecular formula C4F8NO4S2- and a molecular weight of 342.17 g/mol. Its IUPAC name is 4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
PubChem CID58059858
Molecular FormulaC4F8NO4S2-
Molecular Weight342.17 g/mol
Exact Mass341.91
IUPAC Name4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESO=S1(=O)[N-]S(=O)(=O)C(F)(C(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C4F8NO4S2/c5-1(6)2(7,3(8,9)10)18(14,15)13-19(16,17)4(1,11)12/q-1
InChIKeyPJCIRBFYTWTATO-UHFFFAOYSA-N
XLogP1.49
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3-Hexafluoropropane-1,3-disulfonimide
CID 11208600
Lithium 1,1,2,2,3,3-Hexafluoropropane-1,3-disulfonimide
CID 44630347
Potassium 1,1,2,2,3,3-Hexafluoropropane-1,3-disulfonimide
CID 44630348
Bis(1,1,2,2,3,3,3-heptafluoro-1-propanesulfonyl)imide
CID 12167909
Nonafluorobutylsulfonyl(trifluoromethylsulfonyl)amine
CID 11048287
Perfluoro-N-[(trifluoromethyl)sulfonyl]butanesulfonamide sodium salt
CID 138396263
1,1,2,2,3,3,3-heptafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 59703058
Lithium bis(1,1,2,2,3,3,3-heptafluoro-1-propanesulfonyl)imide
CID 87691590
2,4,4,5,5,6,6-Heptafluoro-[1,3,2]dithiazinane 1,1,3,3-tetraoxide
CID 13926695
1,1,1,2,3,3,3-heptafluoro-N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyl)propane-2-sulfonamide
CID 12992972
1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)butane-1-sulfonamide
CID 15549560
4,4,5,5,6,6-Hexafluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6,2-dithiazinan-2-ide
CID 18684094

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The IUPAC name of 4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 58059858) is 4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.
What is the SMILES notation for 4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The canonical SMILES for 4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is O=S1(=O)[N-]S(=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)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The InChIKey is PJCIRBFYTWTATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F8NO4S2/c5-1(6)2(7,3(8,9)10)18(14,15)13-19(16,17)4(1,11)12/q-1.
What are the key properties of 4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
4,4,5,5,6-pentafluoro-6-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 342.17 g/mol, XLogP of 1.49, 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-6-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 58059858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).