2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate

C47H48F3O12S- — CID 59554736

About 2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate

2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate (PubChem CID 59554736) has the molecular formula C47H48F3O12S- and a molecular weight of 893.95 g/mol. Its IUPAC name is 2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
• PubChem CID: 59554736
• Molecular Formula: C47H48F3O12S-
• Molecular Weight: 893.95 g/mol
• Exact Mass: 893.28
• IUPAC Name: 2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
• SMILES: C=C(OCCOc1ccc(-c2cc(-c3ccc(OCCOC(=O)OC(C)(C)C)cc3)cc(-c3ccc(OCCOc4c(F)cc(S(=O)(=O)[O-])c(F)c4F)cc3)c2)cc1)OC(C)(C)C
• InChI: InChI=1S/C47H49F3O12S/c1-30(61-46(2,3)4)55-20-21-56-37-14-8-31(9-15-37)34-26-35(28-36(27-34)33-12-18-39(19-13-33)58-23-25-60-45(51)62-47(5,6)7)32-10-16-38(17-11-32)57-22-24-59-44-40(48)29-41(63(52,53)54)42(49)43(44)50/h8-19,26-29H,1,20-25H2,2-7H3,(H,52,53,54)/p-1
• InChIKey: NHIKHVWXMQMFMV-UHFFFAOYSA-M
• XLogP: 10.48
• TPSA: 148.11 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.95
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?

The IUPAC name of 2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate (CID 59554736) is 2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate.

What is the SMILES notation for 2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?

The canonical SMILES for 2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate is C=C(OCCOc1ccc(-c2cc(-c3ccc(OCCOC(=O)OC(C)(C)C)cc3)cc(-c3ccc(OCCOc4c(F)cc(S(=O)(=O)[O-])c(F)c4F)cc3)c2)cc1)OC(C)(C)C.

What is the InChIKey of 2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?

The InChIKey is NHIKHVWXMQMFMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H49F3O12S/c1-30(61-46(2,3)4)55-20-21-56-37-14-8-31(9-15-37)34-26-35(28-36(27-34)33-12-18-39(19-13-33)58-23-25-60-45(51)62-47(5,6)7)32-10-16-38(17-11-32)57-22-24-59-44-40(48)29-41(63(52,53)54)42(49)43(44)50/h8-19,26-29H,1,20-25H2,2-7H3,(H,52,53,54)/p-1.

What are the key properties of 2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?

2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate has a molecular weight of 893.95 g/mol, XLogP of 10.48, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-trifluoro-4-[2-[4-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]-5-[4-[2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate is sourced from PubChem (CID 59554736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).