2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide

C21H18F3NO5S3 — CID 140753371

IUPAC2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18F3NO5S3/c22-21(23,24)32(26,27)25-33(28,29)30-16-15-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2
InChIKeyHMLBPXWKNBUMCS-UHFFFAOYSA-N
MW517.57 g/mol
LogP4.81
Rot. Bonds9

About 2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide

2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140753371) has the molecular formula C21H18F3NO5S3 and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID140753371
Molecular FormulaC21H18F3NO5S3
Molecular Weight517.57 g/mol
Exact Mass517.03
IUPAC Name2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18F3NO5S3/c22-21(23,24)32(26,27)25-33(28,29)30-16-15-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2
InChIKeyHMLBPXWKNBUMCS-UHFFFAOYSA-N
XLogP4.81
TPSA91.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide (CID 140753371) is 2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide is O=S(=O)([N-]S(=O)(=O)C(F)(F)F)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is HMLBPXWKNBUMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5S3/c22-21(23,24)32(26,27)25-33(28,29)30-16-15-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2.
What are the key properties of 2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide?
2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 517.57 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-diphenylsulfoniophenyl)ethoxysulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140753371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).