(9,10-dioxoanthracen-1-yl) benzenesulfonate

C20H12O5S — CID 14493643

IUPAC(9,10-dioxoanthracen-1-yl) benzenesulfonate
SMILESO=C1c2ccccc2C(=O)c2c(OS(=O)(=O)c3ccccc3)cccc21
InChIInChI=1S/C20H12O5S/c21-19-14-9-4-5-10-15(14)20(22)18-16(19)11-6-12-17(18)25-26(23,24)13-7-2-1-3-8-13/h1-12H
InChIKeyUPTQMWGUHTTXCT-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.23
Rot. Bonds3

About (9,10-dioxoanthracen-1-yl) benzenesulfonate

(9,10-dioxoanthracen-1-yl) benzenesulfonate (PubChem CID 14493643) has the molecular formula C20H12O5S and a molecular weight of 364.38 g/mol. Its IUPAC name is (9,10-dioxoanthracen-1-yl) benzenesulfonate.

Molecular Properties

Compound Name(9,10-dioxoanthracen-1-yl) benzenesulfonate
PubChem CID14493643
Molecular FormulaC20H12O5S
Molecular Weight364.38 g/mol
Exact Mass364.04
IUPAC Name(9,10-dioxoanthracen-1-yl) benzenesulfonate
SMILESO=C1c2ccccc2C(=O)c2c(OS(=O)(=O)c3ccccc3)cccc21
InChIInChI=1S/C20H12O5S/c21-19-14-9-4-5-10-15(14)20(22)18-16(19)11-6-12-17(18)25-26(23,24)13-7-2-1-3-8-13/h1-12H
InChIKeyUPTQMWGUHTTXCT-UHFFFAOYSA-N
XLogP3.23
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate
CID 14867497
[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
(2-chlorophenyl) benzenesulfonate
CID 21122233
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
CID 101078204
1-trimethylsilyloxyanthracene-9,10-dione
CID 14923189
(2-tert-butylphenyl) benzenesulfonate
CID 87462365
potassium;(9,10-dioxoanthracen-1-yl) sulfite;hydride
CID 174411913
(1,4-dioxonaphthalen-2-yl) benzenesulfonate
CID 23275962
2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid
CID 142419416
(8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate
CID 54412600
1-(2-hydroxyethoxy)anthracene-9,10-dione
CID 67340699
CID 66807709
CID 66807709

Frequently Asked Questions

What is the IUPAC name of (9,10-dioxoanthracen-1-yl) benzenesulfonate?
The IUPAC name of (9,10-dioxoanthracen-1-yl) benzenesulfonate (CID 14493643) is (9,10-dioxoanthracen-1-yl) benzenesulfonate.
What is the SMILES notation for (9,10-dioxoanthracen-1-yl) benzenesulfonate?
The canonical SMILES for (9,10-dioxoanthracen-1-yl) benzenesulfonate is O=C1c2ccccc2C(=O)c2c(OS(=O)(=O)c3ccccc3)cccc21.
What is the InChIKey of (9,10-dioxoanthracen-1-yl) benzenesulfonate?
The InChIKey is UPTQMWGUHTTXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5S/c21-19-14-9-4-5-10-15(14)20(22)18-16(19)11-6-12-17(18)25-26(23,24)13-7-2-1-3-8-13/h1-12H.
What are the key properties of (9,10-dioxoanthracen-1-yl) benzenesulfonate?
(9,10-dioxoanthracen-1-yl) benzenesulfonate has a molecular weight of 364.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dioxoanthracen-1-yl) benzenesulfonate is sourced from PubChem (CID 14493643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).