tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate

C33H24F8O6S — CID 142744214

About tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate

tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate (PubChem CID 142744214) has the molecular formula C33H24F8O6S and a molecular weight of 700.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate
• PubChem CID: 142744214
• Molecular Formula: C33H24F8O6S
• Molecular Weight: 700.60 g/mol
• Exact Mass: 700.12
• IUPAC Name: tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2C2CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1
• InChI: InChI=1S/C33H24F8O6S/c1-32(2,3)46-31(42)17-6-4-16(5-7-17)23-14-18(33(39,40)41)8-10-20(23)21-12-13-45-24-15-19(9-11-22(21)24)48(43,44)47-30-28(37)26(35)25(34)27(36)29(30)38/h4-11,14-15,21H,12-13H2,1-3H3
• InChIKey: JBRSTDUDKBPRMT-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.60
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate?

The IUPAC name of tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate (CID 142744214) is tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate?

The canonical SMILES for tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate is CC(C)(C)OC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2C2CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1.

What is the InChIKey of tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate?

The InChIKey is JBRSTDUDKBPRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F8O6S/c1-32(2,3)46-31(42)17-6-4-16(5-7-17)23-14-18(33(39,40)41)8-10-20(23)21-12-13-45-24-15-19(9-11-22(21)24)48(43,44)47-30-28(37)26(35)25(34)27(36)29(30)38/h4-11,14-15,21H,12-13H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate?

tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate has a molecular weight of 700.60 g/mol, XLogP of 8.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 142744214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).