[3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate

C25H23NO5S — CID 126073246

IUPAC[3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate
SMILESO=C1CCCC2=C1C(c1cccc(OS(=O)(=O)c3ccccc3)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C25H23NO5S/c27-21-13-5-11-19-24(21)23(25-20(26-19)12-6-14-22(25)28)16-7-4-8-17(15-16)31-32(29,30)18-9-2-1-3-10-18/h1-4,7-10,15,23,26H,5-6,11-14H2
InChIKeyMVKQHQLQUDKKQL-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.16
Rot. Bonds4

About [3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate

[3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate (PubChem CID 126073246) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is [3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate
PubChem CID126073246
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name[3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate
SMILESO=C1CCCC2=C1C(c1cccc(OS(=O)(=O)c3ccccc3)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C25H23NO5S/c27-21-13-5-11-19-24(21)23(25-20(26-19)12-6-14-22(25)28)16-7-4-8-17(15-16)31-32(29,30)18-9-2-1-3-10-18/h1-4,7-10,15,23,26H,5-6,11-14H2
InChIKeyMVKQHQLQUDKKQL-UHFFFAOYSA-N
XLogP4.16
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
CID 126073276
[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate
CID 126078375
[3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 2295610
(3-cyclopentylphenyl) benzenesulfonate
CID 88574354
[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
CID 126073262
2-[3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 126267574
(4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 27878922
[4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate
CID 2280950
4-(3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 4552388
(10S)-10-(3-chlorophenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 51450857
benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105921
[2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126081900

Frequently Asked Questions

What is the IUPAC name of [3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate?
The IUPAC name of [3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate (CID 126073246) is [3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate.
What is the SMILES notation for [3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate?
The canonical SMILES for [3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate is O=C1CCCC2=C1C(c1cccc(OS(=O)(=O)c3ccccc3)c1)C1=C(CCCC1=O)N2.
What is the InChIKey of [3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate?
The InChIKey is MVKQHQLQUDKKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c27-21-13-5-11-19-24(21)23(25-20(26-19)12-6-14-22(25)28)16-7-4-8-17(15-16)31-32(29,30)18-9-2-1-3-10-18/h1-4,7-10,15,23,26H,5-6,11-14H2.
What are the key properties of [3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate?
[3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate has a molecular weight of 449.53 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate is sourced from PubChem (CID 126073246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).