[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

C20H10F6O7S2 — CID 135017607

IUPAC[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
SMILESO=C1C2=CC(C=CC=C2)c2c1c(OS(=O)(=O)C(F)(F)F)c1ccccc1c2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H10F6O7S2/c21-19(22,23)34(28,29)32-17-12-7-3-4-8-13(12)18(33-35(30,31)20(24,25)26)15-14(17)10-5-1-2-6-11(9-10)16(15)27/h1-10H
InChIKeyCKIFLMPWZUXXKE-UHFFFAOYSA-N
MW540.42 g/mol
LogP4.63
Rot. Bonds4

About [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

[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 (PubChem CID 135017607) has the molecular formula C20H10F6O7S2 and a molecular weight of 540.42 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID135017607
Molecular FormulaC20H10F6O7S2
Molecular Weight540.42 g/mol
Exact Mass539.98
IUPAC Name[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
SMILESO=C1C2=CC(C=CC=C2)c2c1c(OS(=O)(=O)C(F)(F)F)c1ccccc1c2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H10F6O7S2/c21-19(22,23)34(28,29)32-17-12-7-3-4-8-13(12)18(33-35(30,31)20(24,25)26)15-14(17)10-5-1-2-6-11(9-10)16(15)27/h1-10H
InChIKeyCKIFLMPWZUXXKE-UHFFFAOYSA-N
XLogP4.63
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 54.63
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'}

Analyze [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 with MolForge

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Related Compounds

[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
[11-Oxo-10-(trifluoromethylsulfonyloxy)benzo[b]fluoren-5-yl] trifluoromethanesulfonate
CID 49871208
[4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
CID 52912901
[9-Oxo-1-(trifluoromethylsulfonyloxy)fluoren-4-yl] trifluoromethanesulfonate
CID 135032459
[1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 135076021
[3,7-Diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 138978359
CID 139199435
CID 139199435
(1,8-Dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate
CID 154707163
Anthraquinone, 1,8-bis(trifluoromethylsulfonyloxy)-
CID 627940
[5,8-Dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
CID 10813578

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C1C2=CC(C=CC=C2)c2c1c(OS(=O)(=O)C(F)(F)F)c1ccccc1c2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is CKIFLMPWZUXXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F6O7S2/c21-19(22,23)34(28,29)32-17-12-7-3-4-8-13(12)18(33-35(30,31)20(24,25)26)15-14(17)10-5-1-2-6-11(9-10)16(15)27/h1-10H.
What are the key properties of [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?
[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 has a molecular weight of 540.42 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 135017607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).