4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol

C8H11F6NO5S2 — CID 58240452

IUPAC4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol
SMILESCC(C)(O)CCN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O
InChIInChI=1S/C8H11F6NO5S2/c1-5(2,16)3-4-15-21(17,18)7(11,12)6(9,10)8(13,14)22(15,19)20/h16H,3-4H2,1-2H3
InChIKeyFLPFDJYCHVGZOQ-UHFFFAOYSA-N
MW379.30 g/mol
LogP0.94
Rot. Bonds3

About 4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol

4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol (PubChem CID 58240452) has the molecular formula C8H11F6NO5S2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol
PubChem CID58240452
Molecular FormulaC8H11F6NO5S2
Molecular Weight379.30 g/mol
Exact Mass379.00
IUPAC Name4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol
SMILESCC(C)(O)CCN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O
InChIInChI=1S/C8H11F6NO5S2/c1-5(2,16)3-4-15-21(17,18)7(11,12)6(9,10)8(13,14)22(15,19)20/h16H,3-4H2,1-2H3
InChIKeyFLPFDJYCHVGZOQ-UHFFFAOYSA-N
XLogP0.94
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol?
The IUPAC name of 4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol (CID 58240452) is 4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol.
What is the SMILES notation for 4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol?
The canonical SMILES for 4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol is CC(C)(O)CCN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.
What is the InChIKey of 4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol?
The InChIKey is FLPFDJYCHVGZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F6NO5S2/c1-5(2,16)3-4-15-21(17,18)7(11,12)6(9,10)8(13,14)22(15,19)20/h16H,3-4H2,1-2H3.
What are the key properties of 4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol?
4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol has a molecular weight of 379.30 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol is sourced from PubChem (CID 58240452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).