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

C42H48F2O12S2 — CID 87490932

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

tert-butyl 2-[4-[(2,6-difluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate (PubChem CID 87490932) has the molecular formula C42H48F2O12S2 and a molecular weight of 846.96 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2,6-difluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(2,6-difluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
• PubChem CID: 87490932
• Molecular Formula: C42H48F2O12S2
• Molecular Weight: 846.96 g/mol
• Exact Mass: 846.26
• IUPAC Name: tert-butyl 2-[4-[(2,6-difluorophenyl)sulfonyloxy-diphenyl-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)c2c(F)cccc2F)(c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C42H48F2O12S2/c1-40(2,3)53-35(45)25-50-28-23-33(51-26-36(46)54-41(4,5)6)39(34(24-28)52-27-37(47)55-42(7,8)9)57(29-17-12-10-13-18-29,30-19-14-11-15-20-30)56-58(48,49)38-31(43)21-16-22-32(38)44/h10-24H,25-27H2,1-9H3
• InChIKey: JZFLVSQQJRFJRL-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.96
LogP ≤ 5	8.73
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-[(2,6-difluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate?

The IUPAC name of tert-butyl 2-[4-[(2,6-difluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate (CID 87490932) is tert-butyl 2-[4-[(2,6-difluorophenyl)sulfonyloxy-diphenyl-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-[(2,6-difluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate?

The canonical SMILES for tert-butyl 2-[4-[(2,6-difluorophenyl)sulfonyloxy-diphenyl-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)c2c(F)cccc2F)(c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1.

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

The InChIKey is JZFLVSQQJRFJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F2O12S2/c1-40(2,3)53-35(45)25-50-28-23-33(51-26-36(46)54-41(4,5)6)39(34(24-28)52-27-37(47)55-42(7,8)9)57(29-17-12-10-13-18-29,30-19-14-11-15-20-30)56-58(48,49)38-31(43)21-16-22-32(38)44/h10-24H,25-27H2,1-9H3.

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

tert-butyl 2-[4-[(2,6-difluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate has a molecular weight of 846.96 g/mol, XLogP of 8.73, 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-[(2,6-difluorophenyl)sulfonyloxy-diphenyl-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate is sourced from PubChem (CID 87490932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).