tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate

C36H35F5O9S2 — CID 87491648

About tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate

tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate (PubChem CID 87491648) has the molecular formula C36H35F5O9S2 and a molecular weight of 770.79 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate
• PubChem CID: 87491648
• Molecular Formula: C36H35F5O9S2
• Molecular Weight: 770.79 g/mol
• Exact Mass: 770.16
• IUPAC Name: tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate
• SMILES: CC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C36H35F5O9S2/c1-35(2,3)48-27(42)20-46-22-17-18-26(25(19-22)47-21-28(43)49-36(4,5)6)51(23-13-9-7-10-14-23,24-15-11-8-12-16-24)50-52(44,45)34-32(40)30(38)29(37)31(39)33(34)41/h7-19H,20-21H2,1-6H3
• InChIKey: NZVWCTAEZDHEEQ-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.79
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate?

The IUPAC name of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate (CID 87491648) is tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate.

What is the SMILES notation for tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate?

The canonical SMILES for tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate?

The InChIKey is NZVWCTAEZDHEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F5O9S2/c1-35(2,3)48-27(42)20-46-22-17-18-26(25(19-22)47-21-28(43)49-36(4,5)6)51(23-13-9-7-10-14-23,24-15-11-8-12-16-24)50-52(44,45)34-32(40)30(38)29(37)31(39)33(34)41/h7-19H,20-21H2,1-6H3.

What are the key properties of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate?

tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate has a molecular weight of 770.79 g/mol, XLogP of 8.43, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 87491648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).