4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide

C5H3F8NO4S2 — CID 58997839

IUPAC4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide
SMILESCN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O
InChIInChI=1S/C5H3F8NO4S2/c1-14-19(15,16)4(10,11)2(6,7)3(8,9)5(12,13)20(14,17)18/h1H3
InChIKeyUVQCFPCSPAVQET-UHFFFAOYSA-N
MW357.20 g/mol
LogP1.05
Rot. Bonds

About 4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide

4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide (PubChem CID 58997839) has the molecular formula C5H3F8NO4S2 and a molecular weight of 357.20 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide
PubChem CID58997839
Molecular FormulaC5H3F8NO4S2
Molecular Weight357.20 g/mol
Exact Mass356.94
IUPAC Name4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide
SMILESCN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O
InChIInChI=1S/C5H3F8NO4S2/c1-14-19(15,16)4(10,11)2(6,7)3(8,9)5(12,13)20(14,17)18/h1H3
InChIKeyUVQCFPCSPAVQET-UHFFFAOYSA-N
XLogP1.05
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.05
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

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3,3,4,4,5,5-hexafluoro-1,2,6-oxadithiane 2,2,6,6-tetraoxide
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4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
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3,3,4,4,5-pentafluoro-5-methyl-1,2,6-oxadithiane 2,2,6,6-tetraoxide
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CID 153377550
4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium
CID 165365817
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15-triacontafluorocyclopentadecane
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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide?
The IUPAC name of 4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide (CID 58997839) is 4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide.
What is the SMILES notation for 4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide?
The canonical SMILES for 4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide is CN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.
What is the InChIKey of 4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide?
The InChIKey is UVQCFPCSPAVQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F8NO4S2/c1-14-19(15,16)4(10,11)2(6,7)3(8,9)5(12,13)20(14,17)18/h1H3.
What are the key properties of 4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide?
4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide has a molecular weight of 357.20 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide is sourced from PubChem (CID 58997839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).