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

C43H49F3O12S2 — CID 87492452

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

tert-butyl 2-[4-[diphenyl-[4-(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate (PubChem CID 87492452) has the molecular formula C43H49F3O12S2 and a molecular weight of 878.98 g/mol. Its IUPAC name is tert-butyl 2-[4-[diphenyl-[4-(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[diphenyl-[4-(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
• PubChem CID: 87492452
• Molecular Formula: C43H49F3O12S2
• Molecular Weight: 878.98 g/mol
• Exact Mass: 878.26
• IUPAC Name: tert-butyl 2-[4-[diphenyl-[4-(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
• SMILES: CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c(S(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)(c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C43H49F3O12S2/c1-40(2,3)55-36(47)26-52-30-24-34(53-27-37(48)56-41(4,5)6)39(35(25-30)54-28-38(49)57-42(7,8)9)59(31-16-12-10-13-17-31,32-18-14-11-15-19-32)58-60(50,51)33-22-20-29(21-23-33)43(44,45)46/h10-25H,26-28H2,1-9H3
• InChIKey: KXWITYFZPXRGEC-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.98
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[4-[diphenyl-[4-(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate (CID 87492452) is tert-butyl 2-[4-[diphenyl-[4-(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate.

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

The canonical SMILES for tert-butyl 2-[4-[diphenyl-[4-(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate is CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c(S(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)(c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1.

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

The InChIKey is KXWITYFZPXRGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F3O12S2/c1-40(2,3)55-36(47)26-52-30-24-34(53-27-37(48)56-41(4,5)6)39(35(25-30)54-28-38(49)57-42(7,8)9)59(31-16-12-10-13-17-31,32-18-14-11-15-19-32)58-60(50,51)33-22-20-29(21-23-33)43(44,45)46/h10-25H,26-28H2,1-9H3.

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

tert-butyl 2-[4-[diphenyl-[4-(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate has a molecular weight of 878.98 g/mol, XLogP of 9.47, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[diphenyl-[4-(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate is sourced from PubChem (CID 87492452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).