4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium

C21H16F6NO4S3+ — CID 87126141

IUPAC4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium
SMILESO=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3HF6NO4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h1-15H;10H/q+1;
InChIKeyRDVQQLFCDHSWJY-UHFFFAOYSA-N
MW556.55 g/mol
LogP4.85
Rot. Bonds3

About 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium

4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium (PubChem CID 87126141) has the molecular formula C21H16F6NO4S3+ and a molecular weight of 556.55 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium.

Molecular Properties

Compound Name4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium
PubChem CID87126141
Molecular FormulaC21H16F6NO4S3+
Molecular Weight556.55 g/mol
Exact Mass556.01
IUPAC Name4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium
SMILESO=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3HF6NO4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h1-15H;10H/q+1;
InChIKeyRDVQQLFCDHSWJY-UHFFFAOYSA-N
XLogP4.85
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium?
The IUPAC name of 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium (CID 87126141) is 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium.
What is the SMILES notation for 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium?
The canonical SMILES for 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium is O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium?
The InChIKey is RDVQQLFCDHSWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C3HF6NO4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h1-15H;10H/q+1;.
What are the key properties of 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium?
4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium has a molecular weight of 556.55 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;triphenylsulfanium is sourced from PubChem (CID 87126141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).