(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane

C21H15F6NO4S3 — CID 87126142

IUPAC(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane
SMILESO=S1(=O)N(S(c2ccccc2)(c2ccccc2)c2ccccc2)S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C21H15F6NO4S3/c22-19(23)20(24,25)34(29,30)28(35(31,32)21(19,26)27)33(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKeyWLPNMZSYPOJJJY-UHFFFAOYSA-N
MW555.54 g/mol
LogP5.68
Rot. Bonds4

About (4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane

(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane (PubChem CID 87126142) has the molecular formula C21H15F6NO4S3 and a molecular weight of 555.54 g/mol. Its IUPAC name is (4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane.

Molecular Properties

Compound Name(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane
PubChem CID87126142
Molecular FormulaC21H15F6NO4S3
Molecular Weight555.54 g/mol
Exact Mass555.01
IUPAC Name(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane
SMILESO=S1(=O)N(S(c2ccccc2)(c2ccccc2)c2ccccc2)S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C21H15F6NO4S3/c22-19(23)20(24,25)34(29,30)28(35(31,32)21(19,26)27)33(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKeyWLPNMZSYPOJJJY-UHFFFAOYSA-N
XLogP5.68
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane?
The IUPAC name of (4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane (CID 87126142) is (4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane.
What is the SMILES notation for (4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane?
The canonical SMILES for (4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane is O=S1(=O)N(S(c2ccccc2)(c2ccccc2)c2ccccc2)S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of (4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane?
The InChIKey is WLPNMZSYPOJJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO4S3/c22-19(23)20(24,25)34(29,30)28(35(31,32)21(19,26)27)33(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H.
What are the key properties of (4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane?
(4,4,5,5,6,6-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane has a molecular weight of 555.54 g/mol, XLogP of 5.68, 4 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-hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-triphenyl-λ4-sulfane is sourced from PubChem (CID 87126142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).