4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide

C15H15F6NO6S2 — CID 58240466

IUPAC4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESCc1ccc(C2(CCN3S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S3(=O)=O)OCCO2)cc1
InChIInChI=1S/C15H15F6NO6S2/c1-10-2-4-11(5-3-10)12(27-8-9-28-12)6-7-22-29(23,24)14(18,19)13(16,17)15(20,21)30(22,25)26/h2-5H,6-9H2,1H3
InChIKeyZLOOBKHNNGFYFK-UHFFFAOYSA-N
MW483.41 g/mol
LogP2.38
Rot. Bonds4

About 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide

4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide (PubChem CID 58240466) has the molecular formula C15H15F6NO6S2 and a molecular weight of 483.41 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide
PubChem CID58240466
Molecular FormulaC15H15F6NO6S2
Molecular Weight483.41 g/mol
Exact Mass483.02
IUPAC Name4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESCc1ccc(C2(CCN3S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S3(=O)=O)OCCO2)cc1
InChIInChI=1S/C15H15F6NO6S2/c1-10-2-4-11(5-3-10)12(27-8-9-28-12)6-7-22-29(23,24)14(18,19)13(16,17)15(20,21)30(22,25)26/h2-5H,6-9H2,1H3
InChIKeyZLOOBKHNNGFYFK-UHFFFAOYSA-N
XLogP2.38
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The IUPAC name of 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide (CID 58240466) is 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide.
What is the SMILES notation for 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The canonical SMILES for 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide is Cc1ccc(C2(CCN3S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S3(=O)=O)OCCO2)cc1.
What is the InChIKey of 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The InChIKey is ZLOOBKHNNGFYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO6S2/c1-10-2-4-11(5-3-10)12(27-8-9-28-12)6-7-22-29(23,24)14(18,19)13(16,17)15(20,21)30(22,25)26/h2-5H,6-9H2,1H3.
What are the key properties of 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide has a molecular weight of 483.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide is sourced from PubChem (CID 58240466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).