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]benzenesulfonic acid

C47H49F3O12S — CID 59554737

IUPAC2,3,5-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]benzenesulfonic acid
SMILESC=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
InChIInChI=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)
InChIKeyNHIKHVWXMQMFMV-UHFFFAOYSA-N
MW894.96 g/mol
LogP10.82
Rot. Bonds19

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]benzenesulfonic acid

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]benzenesulfonic acid (PubChem CID 59554737) has the molecular formula C47H49F3O12S and a molecular weight of 894.96 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]benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5-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]benzenesulfonic acid
PubChem CID59554737
Molecular FormulaC47H49F3O12S
Molecular Weight894.96 g/mol
Exact Mass894.29
IUPAC Name2,3,5-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]benzenesulfonic acid
SMILESC=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
InChIInChI=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)
InChIKeyNHIKHVWXMQMFMV-UHFFFAOYSA-N
XLogP10.82
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.96
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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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]benzenesulfonic acid?
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]benzenesulfonic acid (CID 59554737) 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]benzenesulfonic acid.
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]benzenesulfonic acid?
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]benzenesulfonic acid 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]benzenesulfonic acid?
The InChIKey is NHIKHVWXMQMFMV-UHFFFAOYSA-N. 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).
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]benzenesulfonic acid?
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]benzenesulfonic acid has a molecular weight of 894.96 g/mol, XLogP of 10.82, 19 rotatable bonds, 1 hydrogen bond donors, and 11 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]benzenesulfonic acid is sourced from PubChem (CID 59554737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).