[4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate

C26H18F6O8S2 — CID 53391502

IUPAC[4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(-c2cc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H18F6O8S2/c1-24(2,3)14-10-8-13(9-11-14)17-12-18(39-41(35,36)25(27,28)29)23(40-42(37,38)26(30,31)32)20-19(17)21(33)15-6-4-5-7-16(15)22(20)34/h4-12H,1-3H3
InChIKeyLYIXNWRMBDKYJF-UHFFFAOYSA-N
MW636.54 g/mol
LogP5.88
Rot. Bonds5

About [4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate

[4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate (PubChem CID 53391502) has the molecular formula C26H18F6O8S2 and a molecular weight of 636.54 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
PubChem CID53391502
Molecular FormulaC26H18F6O8S2
Molecular Weight636.54 g/mol
Exact Mass636.03
IUPAC Name[4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(-c2cc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H18F6O8S2/c1-24(2,3)14-10-8-13(9-11-14)17-12-18(39-41(35,36)25(27,28)29)23(40-42(37,38)26(30,31)32)20-19(17)21(33)15-6-4-5-7-16(15)22(20)34/h4-12H,1-3H3
InChIKeyLYIXNWRMBDKYJF-UHFFFAOYSA-N
XLogP5.88
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Bis(trifluoromethanesulfonic acid)9,10-dioxo-9,10-dihydroanthracene-1,2-diyl ester
CID 46196945
[9,10-Dioxo-4-[3-(trifluoromethyl)phenyl]-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 53391505
3-Methyl-7,12-dioxo-7,12-dihydrotetraphen-8-yl trifluoromethanesulfonate
CID 44239020
[4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
CID 52912901
[9,10-Dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 52920669
Tris(trifluoromethanesulfonic acid)9,10-dioxo-9,10-dihydroanthracene-1,2,4-triyl ester
CID 53392750
[4-(4-Fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 102517973
(5,11,17-Tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate
CID 134958834
[1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 135076021
[(8S,9S,13S,14S)-17-(4-acetylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 138969443
CID 139051946
CID 139051946
1,8-Bis(4-fluorobenzoyl)naphthalen-2,7-diyl dimethanesulfonate
CID 139085416

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate (CID 53391502) is [4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate is CC(C)(C)c1ccc(-c2cc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The InChIKey is LYIXNWRMBDKYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6O8S2/c1-24(2,3)14-10-8-13(9-11-14)17-12-18(39-41(35,36)25(27,28)29)23(40-42(37,38)26(30,31)32)20-19(17)21(33)15-6-4-5-7-16(15)22(20)34/h4-12H,1-3H3.
What are the key properties of [4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
[4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate has a molecular weight of 636.54 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 53391502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).