[4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate

C16H10F6O7S2 — CID 52912901

IUPAC[4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
SMILESO=C1CCCc2c1c(OS(=O)(=O)C(F)(F)F)c1ccccc1c2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H10F6O7S2/c17-15(18,19)30(24,25)28-13-8-4-1-2-5-9(8)14(29-31(26,27)16(20,21)22)12-10(13)6-3-7-11(12)23/h1-2,4-5H,3,6-7H2
InChIKeyVRWMGWDJQHWMFS-UHFFFAOYSA-N
MW492.37 g/mol
LogP3.82
Rot. Bonds4

About [4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate

[4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate (PubChem CID 52912901) has the molecular formula C16H10F6O7S2 and a molecular weight of 492.37 g/mol. Its IUPAC name is [4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
PubChem CID52912901
Molecular FormulaC16H10F6O7S2
Molecular Weight492.37 g/mol
Exact Mass491.98
IUPAC Name[4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
SMILESO=C1CCCc2c1c(OS(=O)(=O)C(F)(F)F)c1ccccc1c2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H10F6O7S2/c17-15(18,19)30(24,25)28-13-8-4-1-2-5-9(8)14(29-31(26,27)16(20,21)22)12-10(13)6-3-7-11(12)23/h1-2,4-5H,3,6-7H2
InChIKeyVRWMGWDJQHWMFS-UHFFFAOYSA-N
XLogP3.82
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1,4-Anthracenedione, 2,3-dihydro-9,10-dihydroxy-
CID 87211
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
Anthraquinone triflate
CID 14493642
3-Methyl-7,12-dioxo-7,12-dihydrotetraphen-8-yl trifluoromethanesulfonate
CID 44239020
6-Fluoro-3-methyl-4-trifluoromethane-sulfonyloxynaphthalene-2-carboxylic acid methyl ester
CID 59350818
[11-Oxo-10-(trifluoromethylsulfonyloxy)benzo[b]fluoren-5-yl] trifluoromethanesulfonate
CID 49871208
[2-[4-(4-Ethylphenyl)benzoyl]phenyl] trifluoromethanesulfonate
CID 101549198
Phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 102173483
[4-(4-Fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 102517973
[12-Oxo-10-(trifluoromethylsulfonyloxy)-3-tetracyclo[11.4.1.02,11.04,9]octadeca-2,4,6,8,10,13(18),14,16-octaenyl] trifluoromethanesulfonate
CID 135017607
[1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 135076021

Frequently Asked Questions

What is the IUPAC name of [4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate?
The IUPAC name of [4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate (CID 52912901) is [4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate is O=C1CCCc2c1c(OS(=O)(=O)C(F)(F)F)c1ccccc1c2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate?
The InChIKey is VRWMGWDJQHWMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O7S2/c17-15(18,19)30(24,25)28-13-8-4-1-2-5-9(8)14(29-31(26,27)16(20,21)22)12-10(13)6-3-7-11(12)23/h1-2,4-5H,3,6-7H2.
What are the key properties of [4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate?
[4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate has a molecular weight of 492.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 52912901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).