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

C14H13F6NO6S2 — CID 58240371

IUPAC4,4,5,5,6,6-hexafluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESO=S1(=O)N(CCC2(c3ccccc3)OCCO2)S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C14H13F6NO6S2/c15-12(16)13(17,18)28(22,23)21(29(24,25)14(12,19)20)7-6-11(26-8-9-27-11)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyFRCPCGGTXVBKDY-UHFFFAOYSA-N
MW469.38 g/mol
LogP2.07
Rot. Bonds4

About 4,4,5,5,6,6-hexafluoro-2-[2-(2-phenyl-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-phenyl-1,3-dioxolan-2-yl)ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide (PubChem CID 58240371) has the molecular formula C14H13F6NO6S2 and a molecular weight of 469.38 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexafluoro-2-[2-(2-phenyl-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-phenyl-1,3-dioxolan-2-yl)ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide
PubChem CID58240371
Molecular FormulaC14H13F6NO6S2
Molecular Weight469.38 g/mol
Exact Mass469.01
IUPAC Name4,4,5,5,6,6-hexafluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESO=S1(=O)N(CCC2(c3ccccc3)OCCO2)S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C14H13F6NO6S2/c15-12(16)13(17,18)28(22,23)21(29(24,25)14(12,19)20)7-6-11(26-8-9-27-11)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyFRCPCGGTXVBKDY-UHFFFAOYSA-N
XLogP2.07
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4,4,5,5,6,6-hexafluoro-2-[2-(2-phenyl-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-phenyl-1,3-dioxolan-2-yl)ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide (CID 58240371) is 4,4,5,5,6,6-hexafluoro-2-[2-(2-phenyl-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-phenyl-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-phenyl-1,3-dioxolan-2-yl)ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide is O=S1(=O)N(CCC2(c3ccccc3)OCCO2)S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4,4,5,5,6,6-hexafluoro-2-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The InChIKey is FRCPCGGTXVBKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO6S2/c15-12(16)13(17,18)28(22,23)21(29(24,25)14(12,19)20)7-6-11(26-8-9-27-11)10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 4,4,5,5,6,6-hexafluoro-2-[2-(2-phenyl-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-phenyl-1,3-dioxolan-2-yl)ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide has a molecular weight of 469.38 g/mol, XLogP of 2.07, 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-phenyl-1,3-dioxolan-2-yl)ethyl]-1,3,2-dithiazinane 1,1,3,3-tetraoxide is sourced from PubChem (CID 58240371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).