1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine

C24H32NO5PS2 — CID 54474210

IUPAC1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine
SMILESCCCCCCS(=O)(=O)c1ccc(OP(=O)(OCC)SCCC)c2cc3ccccc3nc12
InChIInChI=1S/C24H32NO5PS2/c1-4-7-8-11-17-33(27,28)23-15-14-22(30-31(26,29-6-3)32-16-5-2)20-18-19-12-9-10-13-21(19)25-24(20)23/h9-10,12-15,18H,4-8,11,16-17H2,1-3H3
InChIKeyXKKGZCRTQNNAKG-UHFFFAOYSA-N
MW509.63 g/mol
LogP7.41
Rot. Bonds13

About 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine

1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine (PubChem CID 54474210) has the molecular formula C24H32NO5PS2 and a molecular weight of 509.63 g/mol. Its IUPAC name is 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine.

Molecular Properties

Compound Name1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine
PubChem CID54474210
Molecular FormulaC24H32NO5PS2
Molecular Weight509.63 g/mol
Exact Mass509.15
IUPAC Name1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine
SMILESCCCCCCS(=O)(=O)c1ccc(OP(=O)(OCC)SCCC)c2cc3ccccc3nc12
InChIInChI=1S/C24H32NO5PS2/c1-4-7-8-11-17-33(27,28)23-15-14-22(30-31(26,29-6-3)32-16-5-2)20-18-19-12-9-10-13-21(19)25-24(20)23/h9-10,12-15,18H,4-8,11,16-17H2,1-3H3
InChIKeyXKKGZCRTQNNAKG-UHFFFAOYSA-N
XLogP7.41
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine?
The IUPAC name of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine (CID 54474210) is 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine.
What is the SMILES notation for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine?
The canonical SMILES for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine is CCCCCCS(=O)(=O)c1ccc(OP(=O)(OCC)SCCC)c2cc3ccccc3nc12.
What is the InChIKey of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine?
The InChIKey is XKKGZCRTQNNAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32NO5PS2/c1-4-7-8-11-17-33(27,28)23-15-14-22(30-31(26,29-6-3)32-16-5-2)20-18-19-12-9-10-13-21(19)25-24(20)23/h9-10,12-15,18H,4-8,11,16-17H2,1-3H3.
What are the key properties of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine?
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine has a molecular weight of 509.63 g/mol, XLogP of 7.41, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-hexylsulfonylacridine is sourced from PubChem (CID 54474210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).