[2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate

C31H34ClNO6S — CID 126074790

IUPAC[2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H34ClNO6S/c1-30(2)14-21-28(23(34)16-30)27(29-22(33(21)5)15-31(3,4)17-24(29)35)18-7-12-25(26(13-18)38-6)39-40(36,37)20-10-8-19(32)9-11-20/h7-13,27H,14-17H2,1-6H3
InChIKeyRJKBGYPULMKRCY-UHFFFAOYSA-N
MW584.13 g/mol
LogP6.43
Rot. Bonds5

About [2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate

[2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate (PubChem CID 126074790) has the molecular formula C31H34ClNO6S and a molecular weight of 584.13 g/mol. Its IUPAC name is [2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
PubChem CID126074790
Molecular FormulaC31H34ClNO6S
Molecular Weight584.13 g/mol
Exact Mass583.18
IUPAC Name[2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H34ClNO6S/c1-30(2)14-21-28(23(34)16-30)27(29-22(33(21)5)15-31(3,4)17-24(29)35)18-7-12-25(26(13-18)38-6)39-40(36,37)20-10-8-19(32)9-11-20/h7-13,27H,14-17H2,1-6H3
InChIKeyRJKBGYPULMKRCY-UHFFFAOYSA-N
XLogP6.43
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.13
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate with MolForge

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Related Compounds

[2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126072484
[2-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126080086
[2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126076039
[4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate
CID 126080958
[2-methoxy-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126077428
[4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126079586
[3-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate
CID 126076984
[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126082496
[2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126077966
3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126074356
[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] benzenesulfonate
CID 126076684
[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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate (CID 126074790) is [2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate is COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?
The InChIKey is RJKBGYPULMKRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClNO6S/c1-30(2)14-21-28(23(34)16-30)27(29-22(33(21)5)15-31(3,4)17-24(29)35)18-7-12-25(26(13-18)38-6)39-40(36,37)20-10-8-19(32)9-11-20/h7-13,27H,14-17H2,1-6H3.
What are the key properties of [2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?
[2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate has a molecular weight of 584.13 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126074790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).