[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide

C31H27F3IO6S+ — CID 162541997

About [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide

[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide (PubChem CID 162541997) has the molecular formula C31H27F3IO6S+ and a molecular weight of 711.52 g/mol. Its IUPAC name is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide.

Molecular Properties

• Compound Name: [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide
• PubChem CID: 162541997
• Molecular Formula: C31H27F3IO6S+
• Molecular Weight: 711.52 g/mol
• Exact Mass: 711.05
• IUPAC Name: [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide
• SMILES: CCC1(OC(=O)COC(=O)c2ccc(OC)c(-[s+]3c4c(c(=O)c5ccccc53)[C+]=C(C(F)(F)F)C=C4)c2)CCCC1.[I-]
• InChI: InChI=1S/C31H27F3O6S.HI/c1-3-30(14-6-7-15-30)40-27(35)18-39-29(37)19-10-12-23(38-2)26(16-19)41-24-9-5-4-8-21(24)28(36)22-17-20(31(32,33)34)11-13-25(22)41;/h4-5,8-13,16H,3,6-7,14-15,18H2,1-2H3;1H/q+2;/p-1
• InChIKey: IIYHDLDRAJWDMJ-UHFFFAOYSA-M
• XLogP: 4.04
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.52
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide?

The IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide (CID 162541997) is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide.

What is the SMILES notation for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide?

The canonical SMILES for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide is CCC1(OC(=O)COC(=O)c2ccc(OC)c(-[s+]3c4c(c(=O)c5ccccc53)[C+]=C(C(F)(F)F)C=C4)c2)CCCC1.[I-].

What is the InChIKey of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide?

The InChIKey is IIYHDLDRAJWDMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27F3O6S.HI/c1-3-30(14-6-7-15-30)40-27(35)18-39-29(37)19-10-12-23(38-2)26(16-19)41-24-9-5-4-8-21(24)28(36)22-17-20(31(32,33)34)11-13-25(22)41;/h4-5,8-13,16H,3,6-7,14-15,18H2,1-2H3;1H/q+2;/p-1.

What are the key properties of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide?

[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide has a molecular weight of 711.52 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide is sourced from PubChem (CID 162541997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).