[5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate

C13H3F9O11S3 — CID 10698847

IUPAC[5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=C1C=CC(=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/C13H3F9O11S3/c14-11(15,16)34(25,26)31-6-3-7(32-35(27,28)12(17,18)19)10(33-36(29,30)13(20,21)22)9-5(24)2-1-4(23)8(6)9/h1-3H
InChIKeyFWRKSGNCRIJQHM-UHFFFAOYSA-N
MW602.34 g/mol
LogP2.31
Rot. Bonds6

About [5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate

[5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 10698847) has the molecular formula C13H3F9O11S3 and a molecular weight of 602.34 g/mol. Its IUPAC name is [5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID10698847
Molecular FormulaC13H3F9O11S3
Molecular Weight602.34 g/mol
Exact Mass601.87
IUPAC Name[5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=C1C=CC(=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/C13H3F9O11S3/c14-11(15,16)34(25,26)31-6-3-7(32-35(27,28)12(17,18)19)10(33-36(29,30)13(20,21)22)9-5(24)2-1-4(23)8(6)9/h1-3H
InChIKeyFWRKSGNCRIJQHM-UHFFFAOYSA-N
XLogP2.31
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.34
LogP ≤ 52.31
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'}

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Related Compounds

Bis(trifluoromethanesulfonic acid)9,10-dioxo-9,10-dihydroanthracene-1,2-diyl ester
CID 46196945
(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate
CID 15635773
[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
[5,8-Dioxo-4,6-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
CID 10603671
[5,8-Dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
CID 10813578
[3-Fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 102434870
(1,4-Dihydroxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate
CID 177624698
[4-Benzoyl-2,3-bis(fluoromethylsulfonyloxy)phenyl] fluoromethanesulfonate
CID 17868958
[4-[2,3,4-Tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate
CID 21259743
[4-Benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 21259830
Trifluoro-methanesulfonic acid 8-oxo-4-trifluoromethanesulfonyloxy-5,6,7,8-tetrahydro-naphthalen-2-yl ester
CID 59192495

Frequently Asked Questions

What is the IUPAC name of [5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate (CID 10698847) is [5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate is O=C1C=CC(=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 [5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is FWRKSGNCRIJQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F9O11S3/c14-11(15,16)34(25,26)31-6-3-7(32-35(27,28)12(17,18)19)10(33-36(29,30)13(20,21)22)9-5(24)2-1-4(23)8(6)9/h1-3H.
What are the key properties of [5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
[5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 602.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5,8-dioxo-3,4-bis(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10698847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).