(4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate

C36H28ClF6O3PS2 — CID 171830970

About (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate

(4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate (PubChem CID 171830970) has the molecular formula C36H28ClF6O3PS2 and a molecular weight of 753.17 g/mol. Its IUPAC name is (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate.

Molecular Properties

• Compound Name: (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate
• PubChem CID: 171830970
• Molecular Formula: C36H28ClF6O3PS2
• Molecular Weight: 753.17 g/mol
• Exact Mass: 752.08
• IUPAC Name: (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate
• SMILES: CCCOc1ccc(Cl)c2c(=O)c3cc([S+](c4ccc(C)cc4)c4ccc(C(=O)c5ccccc5)cc4)ccc3sc12.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C36H28ClO3S2.F6P/c1-3-21-40-31-19-18-30(37)33-35(39)29-22-28(17-20-32(29)41-36(31)33)42(26-13-9-23(2)10-14-26)27-15-11-25(12-16-27)34(38)24-7-5-4-6-8-24;1-7(2,3,4,5)6/h4-20,22H,3,21H2,1-2H3;/q+1;-1
• InChIKey: KBTARASRPQUSPG-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.17
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate?

The IUPAC name of (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate (CID 171830970) is (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate.

What is the SMILES notation for (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate?

The canonical SMILES for (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate is CCCOc1ccc(Cl)c2c(=O)c3cc([S+](c4ccc(C)cc4)c4ccc(C(=O)c5ccccc5)cc4)ccc3sc12.F[P-](F)(F)(F)(F)F.

What is the InChIKey of (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate?

The InChIKey is KBTARASRPQUSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28ClO3S2.F6P/c1-3-21-40-31-19-18-30(37)33-35(39)29-22-28(17-20-32(29)41-36(31)33)42(26-13-9-23(2)10-14-26)27-15-11-25(12-16-27)34(38)24-7-5-4-6-8-24;1-7(2,3,4,5)6/h4-20,22H,3,21H2,1-2H3;/q+1;-1.

What are the key properties of (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate?

(4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate has a molecular weight of 753.17 g/mol, XLogP of 12.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate is sourced from PubChem (CID 171830970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).