(1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate

C22H17F3O7S — CID 154707163

IUPAC(1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate
SMILESCOc1cc(C)cc2c1C1=C(CC2)C(=O)c2c(OC)ccc(OS(=O)(=O)C(F)(F)F)c2C1=O
InChIInChI=1S/C22H17F3O7S/c1-10-8-11-4-5-12-17(16(11)15(9-10)31-3)21(27)19-14(32-33(28,29)22(23,24)25)7-6-13(30-2)18(19)20(12)26/h6-9H,4-5H2,1-3H3
InChIKeyRREKVTWUHFTXPG-UHFFFAOYSA-N
MW482.43 g/mol
LogP4.02
Rot. Bonds4

About (1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate

(1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate (PubChem CID 154707163) has the molecular formula C22H17F3O7S and a molecular weight of 482.43 g/mol. Its IUPAC name is (1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate
PubChem CID154707163
Molecular FormulaC22H17F3O7S
Molecular Weight482.43 g/mol
Exact Mass482.06
IUPAC Name(1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate
SMILESCOc1cc(C)cc2c1C1=C(CC2)C(=O)c2c(OC)ccc(OS(=O)(=O)C(F)(F)F)c2C1=O
InChIInChI=1S/C22H17F3O7S/c1-10-8-11-4-5-12-17(16(11)15(9-10)31-3)21(27)19-14(32-33(28,29)22(23,24)25)7-6-13(30-2)18(19)20(12)26/h6-9H,4-5H2,1-3H3
InChIKeyRREKVTWUHFTXPG-UHFFFAOYSA-N
XLogP4.02
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1,4-Dimethoxyanthraquinone
CID 266054
1-Methoxy-9,10-anthracenedione
CID 6707
9,10-Anthracenedione, 1,5-dimethoxy-
CID 22952
Rubiginone B2
CID 10958178
Diospyrin, dimethyl ether
CID 10341035
5,8-Dimethoxy-6-[4-methyl-1-(3-methylbutylsulfanyl)pent-3-enyl]naphthalene-1,4-dione
CID 141743020
8-Methoxybenzo[a]anthracene-7,12-dione
CID 625611
Chrysophanol dimethyl ether
CID 189763
2-(3-((3-(trifluoromethyl)benzyl)oxy)phenyl)-4H-chromen-4-one (5)
CID 118987389
3-(2,5-Dimethoxy-benzyl)-1,8-dihydroxy-10H-anthracen-9-one
CID 10384891
5-Methoxy-7-methyl-2-(1,5,8-trimethoxy-3-methylnaphthalen-2-yl)naphthalene-1,4-dione
CID 11796972
5-Ethoxy-6-(5-ethoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-7-methylnaphthalene-1,4-dione
CID 16202252

Frequently Asked Questions

What is the IUPAC name of (1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate?
The IUPAC name of (1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate (CID 154707163) is (1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate is COc1cc(C)cc2c1C1=C(CC2)C(=O)c2c(OC)ccc(OS(=O)(=O)C(F)(F)F)c2C1=O.
What is the InChIKey of (1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate?
The InChIKey is RREKVTWUHFTXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O7S/c1-10-8-11-4-5-12-17(16(11)15(9-10)31-3)21(27)19-14(32-33(28,29)22(23,24)25)7-6-13(30-2)18(19)20(12)26/h6-9H,4-5H2,1-3H3.
What are the key properties of (1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate?
(1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate has a molecular weight of 482.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,8-dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate is sourced from PubChem (CID 154707163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).