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

C15H15F6NO6S3 — CID 88946874

IUPAC4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESCSc1ccc(C2(CCN3S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S3(=O)=O)OCCO2)cc1
InChIInChI=1S/C15H15F6NO6S3/c1-29-11-4-2-10(3-5-11)12(27-8-9-28-12)6-7-22-30(23,24)14(18,19)13(16,17)15(20,21)31(22,25)26/h2-5H,6-9H2,1H3
InChIKeyJGJGJUVDSJHPAL-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.79
Rot. Bonds5

About 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylsulfanylphenyl)-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-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide (PubChem CID 88946874) has the molecular formula C15H15F6NO6S3 and a molecular weight of 515.48 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylsulfanylphenyl)-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-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide
PubChem CID88946874
Molecular FormulaC15H15F6NO6S3
Molecular Weight515.48 g/mol
Exact Mass515.00
IUPAC Name4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESCSc1ccc(C2(CCN3S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S3(=O)=O)OCCO2)cc1
InChIInChI=1S/C15H15F6NO6S3/c1-29-11-4-2-10(3-5-11)12(27-8-9-28-12)6-7-22-30(23,24)14(18,19)13(16,17)15(20,21)31(22,25)26/h2-5H,6-9H2,1H3
InChIKeyJGJGJUVDSJHPAL-UHFFFAOYSA-N
XLogP2.79
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylsulfanylphenyl)-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-methylsulfanylphenyl)-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-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide (CID 88946874) is 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylsulfanylphenyl)-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-methylsulfanylphenyl)-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-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide is CSc1ccc(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-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The InChIKey is JGJGJUVDSJHPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO6S3/c1-29-11-4-2-10(3-5-11)12(27-8-9-28-12)6-7-22-30(23,24)14(18,19)13(16,17)15(20,21)31(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-methylsulfanylphenyl)-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-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide has a molecular weight of 515.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6-hexafluoro-2-[2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide is sourced from PubChem (CID 88946874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).