4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium

C22H17F6NO4S3 — CID 165365817

IUPAC4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C19H17S.C3F6NO4S2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h2-15H,1H3;/q+1;-1
InChIKeyNYGAFOUHFFCDBS-UHFFFAOYSA-N
MW569.57 g/mol
LogP5.94
Rot. Bonds3

About 4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium

4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium (PubChem CID 165365817) has the molecular formula C22H17F6NO4S3 and a molecular weight of 569.57 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium
PubChem CID165365817
Molecular FormulaC22H17F6NO4S3
Molecular Weight569.57 g/mol
Exact Mass569.02
IUPAC Name4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C19H17S.C3F6NO4S2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h2-15H,1H3;/q+1;-1
InChIKeyNYGAFOUHFFCDBS-UHFFFAOYSA-N
XLogP5.94
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.57
LogP ≤ 55.94
H-Bond Donors ≤ 50
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-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium?
The IUPAC name of 4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium (CID 165365817) is 4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium is Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium?
The InChIKey is NYGAFOUHFFCDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17S.C3F6NO4S2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h2-15H,1H3;/q+1;-1.
What are the key properties of 4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium?
4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium has a molecular weight of 569.57 g/mol, XLogP of 5.94, 3 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-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 165365817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).