[9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate

C17H5F9O11S3 — CID 53392750

IUPAC[9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)c2c(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c21
InChIInChI=1S/C17H5F9O11S3/c18-15(19,20)38(29,30)35-8-5-9(36-39(31,32)16(21,22)23)14(37-40(33,34)17(24,25)26)11-10(8)12(27)6-3-1-2-4-7(6)13(11)28/h1-5H
InChIKeyROUFRMLWYXBVBF-UHFFFAOYSA-N
MW652.40 g/mol
LogP3.15
Rot. Bonds6

About [9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate

[9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate (PubChem CID 53392750) has the molecular formula C17H5F9O11S3 and a molecular weight of 652.40 g/mol. Its IUPAC name is [9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
PubChem CID53392750
Molecular FormulaC17H5F9O11S3
Molecular Weight652.40 g/mol
Exact Mass651.89
IUPAC Name[9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)c2c(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c21
InChIInChI=1S/C17H5F9O11S3/c18-15(19,20)38(29,30)35-8-5-9(36-39(31,32)16(21,22)23)14(37-40(33,34)17(24,25)26)11-10(8)12(27)6-3-1-2-4-7(6)13(11)28/h1-5H
InChIKeyROUFRMLWYXBVBF-UHFFFAOYSA-N
XLogP3.15
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze [9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

Purpurin anthraquinone
CID 6683
1,2,4,8-Tetrahydroxy-9,10-anthracenedione
CID 3010923
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
(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate
CID 15635773
[9,10-Dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 52920669
Hexa-hydroxy-anthrachinon
CID 20474965
1,2,4,6-Tetrahydroxyanthraquinone
CID 22643677
Pentahydroxyanthraquinone
CID 23056177
1,2,4,7-Tetrahydroxyanthraquinone
CID 129693813
Anthraquinone, 1,8-bis(trifluoromethylsulfonyloxy)-
CID 627940
[5,8-Dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
CID 10698847

Frequently Asked Questions

What is the IUPAC name of [9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate (CID 53392750) is [9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate is O=C1c2ccccc2C(=O)c2c(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c21.
What is the InChIKey of [9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate?
The InChIKey is ROUFRMLWYXBVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H5F9O11S3/c18-15(19,20)38(29,30)35-8-5-9(36-39(31,32)16(21,22)23)14(37-40(33,34)17(24,25)26)11-10(8)12(27)6-3-1-2-4-7(6)13(11)28/h1-5H.
What are the key properties of [9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate?
[9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate has a molecular weight of 652.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-dioxo-3,4-bis(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 53392750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).