(2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate

C25H18F8O5S — CID 142744228

About (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate

(2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (PubChem CID 142744228) has the molecular formula C25H18F8O5S and a molecular weight of 582.47 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
• PubChem CID: 142744228
• Molecular Formula: C25H18F8O5S
• Molecular Weight: 582.47 g/mol
• Exact Mass: 582.07
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
• SMILES: COCCc1cc(C(F)(F)F)ccc1C1CCOc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21
• InChI: InChI=1S/C25H18F8O5S/c1-36-8-6-12-10-13(25(31,32)33)2-4-15(12)16-7-9-37-18-11-14(3-5-17(16)18)39(34,35)38-24-22(29)20(27)19(26)21(28)23(24)30/h2-5,10-11,16H,6-9H2,1H3
• InChIKey: QQKXFWCSDDLTFB-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.47
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (CID 142744228) is (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is COCCc1cc(C(F)(F)F)ccc1C1CCOc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?

The InChIKey is QQKXFWCSDDLTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F8O5S/c1-36-8-6-12-10-13(25(31,32)33)2-4-15(12)16-7-9-37-18-11-14(3-5-17(16)18)39(34,35)38-24-22(29)20(27)19(26)21(28)23(24)30/h2-5,10-11,16H,6-9H2,1H3.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?

(2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate has a molecular weight of 582.47 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is sourced from PubChem (CID 142744228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).