[9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate

C36H32F6O6S2 — CID 20754140

IUPAC[9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate
SMILESCCCCc1ccc(-c2c3ccc(OS(=O)(=O)C(F)(F)F)cc3c(-c3ccc(CCCC)cc3)c3ccc(OSOOC(F)(F)F)cc23)cc1
InChIInChI=1S/C36H32F6O6S2/c1-3-5-7-23-9-13-25(14-10-23)33-30-20-18-28(46-50(43,44)36(40,41)42)22-32(30)34(26-15-11-24(12-16-26)8-6-4-2)29-19-17-27(21-31(29)33)45-49-48-47-35(37,38)39/h9-22H,3-8H2,1-2H3
InChIKeyLYWYPQMXORKUIW-UHFFFAOYSA-N
MW738.77 g/mol
LogP11.65
Rot. Bonds14

About [9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate

[9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate (PubChem CID 20754140) has the molecular formula C36H32F6O6S2 and a molecular weight of 738.77 g/mol. Its IUPAC name is [9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate
PubChem CID20754140
Molecular FormulaC36H32F6O6S2
Molecular Weight738.77 g/mol
Exact Mass738.15
IUPAC Name[9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate
SMILESCCCCc1ccc(-c2c3ccc(OS(=O)(=O)C(F)(F)F)cc3c(-c3ccc(CCCC)cc3)c3ccc(OSOOC(F)(F)F)cc23)cc1
InChIInChI=1S/C36H32F6O6S2/c1-3-5-7-23-9-13-25(14-10-23)33-30-20-18-28(46-50(43,44)36(40,41)42)22-32(30)34(26-15-11-24(12-16-26)8-6-4-2)29-19-17-27(21-31(29)33)45-49-48-47-35(37,38)39/h9-22H,3-8H2,1-2H3
InChIKeyLYWYPQMXORKUIW-UHFFFAOYSA-N
XLogP11.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.77
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(S)-(+)-1,1'-Bi-2-naphthol bis(trifluoromethanesulfonate)
CID 389883
Benzo(a)pyrenyl-1-sulfate
CID 125144
Benzo(a)pyrene, 3-hydroxy-, sulfate
CID 148960
2'-Diphenylphosphinyl-2-trifluoromethanesulfonyloxy-1,1'-binaphthyl
CID 10438576
2-(1-Naphthyl)-1,1'-biphenyl-3-ol trifluoromethanesulfonate
CID 10982848
Phenanthren-9-yl trifluoromethanesulfonate
CID 14174947
(R)-(-)-1,1'-Bi-2-naphthyl dimethanesulfonate
CID 15258354
Anthracene-2,6-diyl Bis(trifluoromethanesulfonate)
CID 57587335
Benzo(a)pyrenyl-9-sulfate
CID 149850
[3-(3-Methylphenyl)-2-naphthalen-1-ylphenyl] trifluoromethanesulfonate
CID 15213978
[3,5-Dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 23243239
[2-(4-Fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 54671775

Frequently Asked Questions

What is the IUPAC name of [9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate (CID 20754140) is [9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate is CCCCc1ccc(-c2c3ccc(OS(=O)(=O)C(F)(F)F)cc3c(-c3ccc(CCCC)cc3)c3ccc(OSOOC(F)(F)F)cc23)cc1.
What is the InChIKey of [9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The InChIKey is LYWYPQMXORKUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F6O6S2/c1-3-5-7-23-9-13-25(14-10-23)33-30-20-18-28(46-50(43,44)36(40,41)42)22-32(30)34(26-15-11-24(12-16-26)8-6-4-2)29-19-17-27(21-31(29)33)45-49-48-47-35(37,38)39/h9-22H,3-8H2,1-2H3.
What are the key properties of [9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate?
[9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate has a molecular weight of 738.77 g/mol, XLogP of 11.65, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 20754140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).