[2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate

C26H23Cl2NO5S — CID 126081900

IUPAC[2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
SMILESCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)C2=C1CCCC2=O
InChIInChI=1S/C26H23Cl2NO5S/c1-29-19-9-5-11-21(30)24(19)23(25-20(29)10-6-12-22(25)31)15-13-17(27)26(18(28)14-15)34-35(32,33)16-7-3-2-4-8-16/h2-4,7-8,13-14,23H,5-6,9-12H2,1H3
InChIKeyWSBSZYSULJIRRC-UHFFFAOYSA-N
MW532.45 g/mol
LogP5.80
Rot. Bonds4

About [2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate

[2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate (PubChem CID 126081900) has the molecular formula C26H23Cl2NO5S and a molecular weight of 532.45 g/mol. Its IUPAC name is [2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
PubChem CID126081900
Molecular FormulaC26H23Cl2NO5S
Molecular Weight532.45 g/mol
Exact Mass531.07
IUPAC Name[2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
SMILESCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)C2=C1CCCC2=O
InChIInChI=1S/C26H23Cl2NO5S/c1-29-19-9-5-11-21(30)24(19)23(25-20(29)10-6-12-22(25)31)15-13-17(27)26(18(28)14-15)34-35(32,33)16-7-3-2-4-8-16/h2-4,7-8,13-14,23H,5-6,9-12H2,1H3
InChIKeyWSBSZYSULJIRRC-UHFFFAOYSA-N
XLogP5.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.45
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126049061
[2-iodo-6-methoxy-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126078427
[2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126079643
[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate
CID 126079478
3-[9-[4-(benzenesulfonyloxy)-3,5-dibromophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126075856
9-(3,5-dichloro-4-hydroxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 1078580
2-[9-[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126075915
[2-bromo-6-methoxy-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126078816
3-[9-(3,5-dichloro-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126081411
9-(4-chlorophenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 1088711
[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 126082354
[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126081913

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?
The IUPAC name of [2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate (CID 126081900) is [2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate.
What is the SMILES notation for [2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?
The canonical SMILES for [2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate is CN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)C2=C1CCCC2=O.
What is the InChIKey of [2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?
The InChIKey is WSBSZYSULJIRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO5S/c1-29-19-9-5-11-21(30)24(19)23(25-20(29)10-6-12-22(25)31)15-13-17(27)26(18(28)14-15)34-35(32,33)16-7-3-2-4-8-16/h2-4,7-8,13-14,23H,5-6,9-12H2,1H3.
What are the key properties of [2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?
[2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate has a molecular weight of 532.45 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate is sourced from PubChem (CID 126081900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).