(1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate

C15H7F3O7S — CID 15635773

IUPAC(1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)c2c(O)c(OS(=O)(=O)C(F)(F)F)cc(O)c21
InChIInChI=1S/C15H7F3O7S/c16-15(17,18)26(23,24)25-9-5-8(19)10-11(14(9)22)13(21)7-4-2-1-3-6(7)12(10)20/h1-5,19,22H
InChIKeyMMGSWBYOQOGVLI-UHFFFAOYSA-N
MW388.28 g/mol
LogP2.10
Rot. Bonds2

About (1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate

(1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate (PubChem CID 15635773) has the molecular formula C15H7F3O7S and a molecular weight of 388.28 g/mol. Its IUPAC name is (1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate
PubChem CID15635773
Molecular FormulaC15H7F3O7S
Molecular Weight388.28 g/mol
Exact Mass387.99
IUPAC Name(1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)c2c(O)c(OS(=O)(=O)C(F)(F)F)cc(O)c21
InChIInChI=1S/C15H7F3O7S/c16-15(17,18)26(23,24)25-9-5-8(19)10-11(14(9)22)13(21)7-4-2-1-3-6(7)12(10)20/h1-5,19,22H
InChIKeyMMGSWBYOQOGVLI-UHFFFAOYSA-N
XLogP2.10
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

Alizarin
CID 6293
Purpurin anthraquinone
CID 6683
Quinalizarin
CID 5004
1,3-Dihydroxyanthraquinone
CID 196978
Anthragallol
CID 11768
2-Hydroxychrysophanol
CID 442759
4,5,7,8-Tetrahydroxynaphthalene-1,2-dione
CID 75583
Anthrapurpurin
CID 1320
2-Hydroxyemodin
CID 11818503
Rufigallol
CID 65737
Catenarin
CID 10150
5-Hydroxyemodin
CID 161310

Frequently Asked Questions

What is the IUPAC name of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate (CID 15635773) is (1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate is O=C1c2ccccc2C(=O)c2c(O)c(OS(=O)(=O)C(F)(F)F)cc(O)c21.
What is the InChIKey of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate?
The InChIKey is MMGSWBYOQOGVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3O7S/c16-15(17,18)26(23,24)25-9-5-8(19)10-11(14(9)22)13(21)7-4-2-1-3-6(7)12(10)20/h1-5,19,22H.
What are the key properties of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate?
(1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate has a molecular weight of 388.28 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 15635773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).