4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline

C21H12F9NO6S3 — CID 59711243

IUPAC4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline
SMILESO=S(=O)(c1ccc(N(c2ccc(SOOC(F)(F)F)cc2)c2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C21H12F9NO6S3/c22-19(23,24)36-37-38-16-7-1-13(2-8-16)31(14-3-9-17(10-4-14)39(32,33)20(25,26)27)15-5-11-18(12-6-15)40(34,35)21(28,29)30/h1-12H
InChIKeyIEVOUBSJMDORFI-UHFFFAOYSA-N
MW641.51 g/mol
LogP7.22
Rot. Bonds8

About 4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline

4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline (PubChem CID 59711243) has the molecular formula C21H12F9NO6S3 and a molecular weight of 641.51 g/mol. Its IUPAC name is 4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline.

Molecular Properties

Compound Name4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline
PubChem CID59711243
Molecular FormulaC21H12F9NO6S3
Molecular Weight641.51 g/mol
Exact Mass640.97
IUPAC Name4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline
SMILESO=S(=O)(c1ccc(N(c2ccc(SOOC(F)(F)F)cc2)c2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C21H12F9NO6S3/c22-19(23,24)36-37-38-16-7-1-13(2-8-16)31(14-3-9-17(10-4-14)39(32,33)20(25,26)27)15-5-11-18(12-6-15)40(34,35)21(28,29)30/h1-12H
InChIKeyIEVOUBSJMDORFI-UHFFFAOYSA-N
XLogP7.22
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.51
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline?
The IUPAC name of 4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline (CID 59711243) is 4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline.
What is the SMILES notation for 4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline?
The canonical SMILES for 4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline is O=S(=O)(c1ccc(N(c2ccc(SOOC(F)(F)F)cc2)c2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of 4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline?
The InChIKey is IEVOUBSJMDORFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F9NO6S3/c22-19(23,24)36-37-38-16-7-1-13(2-8-16)31(14-3-9-17(10-4-14)39(32,33)20(25,26)27)15-5-11-18(12-6-15)40(34,35)21(28,29)30/h1-12H.
What are the key properties of 4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline?
4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline has a molecular weight of 641.51 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylperoxysulfanyl)-N,N-bis[4-(trifluoromethylsulfonyl)phenyl]aniline is sourced from PubChem (CID 59711243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).