(8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate

C20H13F3O9S — CID 143192885

IUPAC(8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate
SMILESO=CC1Cc2c(O)c3c(c(O)c2C(O)C1)C(=O)c1c(OS(=O)(=O)C(F)(F)F)cccc1C3=O
InChIInChI=1S/C20H13F3O9S/c21-20(22,23)33(30,31)32-11-3-1-2-8-13(11)19(29)15-14(16(8)26)17(27)9-4-7(6-24)5-10(25)12(9)18(15)28/h1-3,6-7,10,25,27-28H,4-5H2
InChIKeyQTPWIFWEGNPKQF-UHFFFAOYSA-N
MW486.38 g/mol
LogP1.90
Rot. Bonds3

About (8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate

(8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate (PubChem CID 143192885) has the molecular formula C20H13F3O9S and a molecular weight of 486.38 g/mol. Its IUPAC name is (8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate
PubChem CID143192885
Molecular FormulaC20H13F3O9S
Molecular Weight486.38 g/mol
Exact Mass486.02
IUPAC Name(8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate
SMILESO=CC1Cc2c(O)c3c(c(O)c2C(O)C1)C(=O)c1c(OS(=O)(=O)C(F)(F)F)cccc1C3=O
InChIInChI=1S/C20H13F3O9S/c21-20(22,23)33(30,31)32-11-3-1-2-8-13(11)19(29)15-14(16(8)26)17(27)9-4-7(6-24)5-10(25)12(9)18(15)28/h1-3,6-7,10,25,27-28H,4-5H2
InChIKeyQTPWIFWEGNPKQF-UHFFFAOYSA-N
XLogP1.90
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 139363909
6,8,10,11-tetrahydroxy-1-methoxy-12-methylidene-7,8,9,10-tetrahydrotetracen-5-one
CID 174344250
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;molecular iodine
CID 157425518
6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 54242132
dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate
CID 70637043
4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione
CID 171065001
(3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate
CID 54135079
N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide
CID 101432074
[2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 10698929
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985

Frequently Asked Questions

What is the IUPAC name of (8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate (CID 143192885) is (8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate is O=CC1Cc2c(O)c3c(c(O)c2C(O)C1)C(=O)c1c(OS(=O)(=O)C(F)(F)F)cccc1C3=O.
What is the InChIKey of (8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate?
The InChIKey is QTPWIFWEGNPKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O9S/c21-20(22,23)33(30,31)32-11-3-1-2-8-13(11)19(29)15-14(16(8)26)17(27)9-4-7(6-24)5-10(25)12(9)18(15)28/h1-3,6-7,10,25,27-28H,4-5H2.
What are the key properties of (8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate?
(8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate has a molecular weight of 486.38 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8-formyl-6,10,11-trihydroxy-5,12-dioxo-7,8,9,10-tetrahydrotetracen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 143192885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).