4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide

C4H3F6NO4S2 — CID 58997829

IUPAC4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESCN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O
InChIInChI=1S/C4H3F6NO4S2/c1-11-16(12,13)3(7,8)2(5,6)4(9,10)17(11,14)15/h1H3
InChIKeyYCDGFRHWOFOBGA-UHFFFAOYSA-N
MW307.19 g/mol
LogP0.41
Rot. Bonds

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

4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide (PubChem CID 58997829) has the molecular formula C4H3F6NO4S2 and a molecular weight of 307.19 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
PubChem CID58997829
Molecular FormulaC4H3F6NO4S2
Molecular Weight307.19 g/mol
Exact Mass306.94
IUPAC Name4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESCN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O
InChIInChI=1S/C4H3F6NO4S2/c1-11-16(12,13)3(7,8)2(5,6)4(9,10)17(11,14)15/h1H3
InChIKeyYCDGFRHWOFOBGA-UHFFFAOYSA-N
XLogP0.41
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 50.41
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

1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide
CID 11342381
4,4,5,5-Tetrafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 57583623
4,4,5,5,6-Pentafluoro-6-(trifluoromethyl)-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 58059858
1,1,2,2,2-pentafluoro-N-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)ethanesulfonamide
CID 58152787
4,4,5,5,6-Pentafluoro-6-methyl-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 58341495
4,4,5,5,6,6-Hexafluoro-2-methyl-1,3,2-dithiazinane 1,1-dioxide
CID 88919222
1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-methylpropane-1-sulfonamide
CID 89125362
4,4,5,5,6,6-Hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3-trioxide
CID 89194426
4,4,5,5,6-Pentafluoro-2,6-dimethyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 124029001
4,4,6,6-Tetrafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 130280146
4,4,5,5,6,6-Hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide
CID 139319684
6-(Difluoromethyl)-4,4,5,5-tetrafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 154519884

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The IUPAC name of 4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide (CID 58997829) is 4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide.
What is the SMILES notation for 4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The canonical SMILES for 4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide is CN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.
What is the InChIKey of 4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The InChIKey is YCDGFRHWOFOBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F6NO4S2/c1-11-16(12,13)3(7,8)2(5,6)4(9,10)17(11,14)15/h1H3.
What are the key properties of 4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide has a molecular weight of 307.19 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide is sourced from PubChem (CID 58997829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).