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

C30H32ClNO5S — CID 126080086

IUPAC[2-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
SMILESCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C30H32ClNO5S/c1-29(2)14-21-27(23(33)16-29)26(28-22(32(21)5)15-30(3,4)17-24(28)34)20-8-6-7-9-25(20)37-38(35,36)19-12-10-18(31)11-13-19/h6-13,26H,14-17H2,1-5H3
InChIKeyRFRWMUIVZNHPRH-UHFFFAOYSA-N
MW554.11 g/mol
LogP6.42
Rot. Bonds4

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

[2-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate (PubChem CID 126080086) has the molecular formula C30H32ClNO5S and a molecular weight of 554.11 g/mol. Its IUPAC name is [2-(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-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
PubChem CID126080086
Molecular FormulaC30H32ClNO5S
Molecular Weight554.11 g/mol
Exact Mass553.17
IUPAC Name[2-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
SMILESCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C30H32ClNO5S/c1-29(2)14-21-27(23(33)16-29)26(28-22(32(21)5)15-30(3,4)17-24(28)34)20-8-6-7-9-25(20)37-38(35,36)19-12-10-18(31)11-13-19/h6-13,26H,14-17H2,1-5H3
InChIKeyRFRWMUIVZNHPRH-UHFFFAOYSA-N
XLogP6.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.11
LogP ≤ 56.42
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-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
[2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate
CID 126077139
9-(2-ethoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 1072569
[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
[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
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
[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
N-(2-fluorophenyl)-2-[2-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126381461
[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
N-(4-methylphenyl)-2-[2-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126228979
[2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] benzenesulfonate
CID 126082584

Frequently Asked Questions

What is the IUPAC name of [2-(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-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate (CID 126080086) is [2-(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-(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-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate is CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of [2-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?
The InChIKey is RFRWMUIVZNHPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO5S/c1-29(2)14-21-27(23(33)16-29)26(28-22(32(21)5)15-30(3,4)17-24(28)34)20-8-6-7-9-25(20)37-38(35,36)19-12-10-18(31)11-13-19/h6-13,26H,14-17H2,1-5H3.
What are the key properties of [2-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?
[2-(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 554.11 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(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 126080086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).