2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate

C48H27F12O15S3-3 — CID 58879601

IUPAC2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(SOO[O-])c(F)c5F)cc4)cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)[O-])c(F)c5F)cc4)c3)cc2)c(F)c1F
InChIInChI=1S/C48H30F12O15S3/c49-31-37(55)46(76-75-74-61)38(56)32(50)43(31)71-16-13-68-28-7-1-22(2-8-28)25-19-26(23-3-9-29(10-4-23)69-14-17-72-44-33(51)39(57)47(77(62,63)64)40(58)34(44)52)21-27(20-25)24-5-11-30(12-6-24)70-15-18-73-45-35(53)41(59)48(78(65,66)67)42(60)36(45)54/h1-12,19-21,61H,13-18H2,(H,62,63,64)(H,65,66,67)/p-3
InChIKeyWTWGOIOMCWCQMB-UHFFFAOYSA-K
MW1167.91 g/mol
LogP9.77
Rot. Bonds23

About 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate

2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate (PubChem CID 58879601) has the molecular formula C48H27F12O15S3-3 and a molecular weight of 1167.91 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
PubChem CID58879601
Molecular FormulaC48H27F12O15S3-3
Molecular Weight1167.91 g/mol
Exact Mass1167.03
IUPAC Name2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(SOO[O-])c(F)c5F)cc4)cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)[O-])c(F)c5F)cc4)c3)cc2)c(F)c1F
InChIInChI=1S/C48H30F12O15S3/c49-31-37(55)46(76-75-74-61)38(56)32(50)43(31)71-16-13-68-28-7-1-22(2-8-28)25-19-26(23-3-9-29(10-4-23)69-14-17-72-44-33(51)39(57)47(77(62,63)64)40(58)34(44)52)21-27(20-25)24-5-11-30(12-6-24)70-15-18-73-45-35(53)41(59)48(78(65,66)67)42(60)36(45)54/h1-12,19-21,61H,13-18H2,(H,62,63,64)(H,65,66,67)/p-3
InChIKeyWTWGOIOMCWCQMB-UHFFFAOYSA-K
XLogP9.77
TPSA211.30 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.91
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate (CID 58879601) is 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(SOO[O-])c(F)c5F)cc4)cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)[O-])c(F)c5F)cc4)c3)cc2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?
The InChIKey is WTWGOIOMCWCQMB-UHFFFAOYSA-K. The full InChI is InChI=1S/C48H30F12O15S3/c49-31-37(55)46(76-75-74-61)38(56)32(50)43(31)71-16-13-68-28-7-1-22(2-8-28)25-19-26(23-3-9-29(10-4-23)69-14-17-72-44-33(51)39(57)47(77(62,63)64)40(58)34(44)52)21-27(20-25)24-5-11-30(12-6-24)70-15-18-73-45-35(53)41(59)48(78(65,66)67)42(60)36(45)54/h1-12,19-21,61H,13-18H2,(H,62,63,64)(H,65,66,67)/p-3.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?
2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate has a molecular weight of 1167.91 g/mol, XLogP of 9.77, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate is sourced from PubChem (CID 58879601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).