1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid

C30H19F11O8S2 — CID 59724398

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)c1ccc(-c2ccc(C(c3ccc(O)cc3)(c3ccc(O)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H19F11O8S2/c31-26(32,33)25(20-7-11-22(42)12-8-20,21-9-13-23(43)14-10-21)19-5-1-17(2-6-19)18-3-15-24(16-4-18)50(44,45)29(38,39)27(34,35)49-28(36,37)30(40,41)51(46,47)48/h1-16,42-43H,(H,46,47,48)
InChIKeyISBLQHAWSIQXLB-UHFFFAOYSA-N
MW780.59 g/mol
LogP7.71
Rot. Bonds11

About 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid (PubChem CID 59724398) has the molecular formula C30H19F11O8S2 and a molecular weight of 780.59 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid
PubChem CID59724398
Molecular FormulaC30H19F11O8S2
Molecular Weight780.59 g/mol
Exact Mass780.03
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)c1ccc(-c2ccc(C(c3ccc(O)cc3)(c3ccc(O)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H19F11O8S2/c31-26(32,33)25(20-7-11-22(42)12-8-20,21-9-13-23(43)14-10-21)19-5-1-17(2-6-19)18-3-15-24(16-4-18)50(44,45)29(38,39)27(34,35)49-28(36,37)30(40,41)51(46,47)48/h1-16,42-43H,(H,46,47,48)
InChIKeyISBLQHAWSIQXLB-UHFFFAOYSA-N
XLogP7.71
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.59
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid (CID 59724398) is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)c1ccc(-c2ccc(C(c3ccc(O)cc3)(c3ccc(O)cc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid?
The InChIKey is ISBLQHAWSIQXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F11O8S2/c31-26(32,33)25(20-7-11-22(42)12-8-20,21-9-13-23(43)14-10-21)19-5-1-17(2-6-19)18-3-15-24(16-4-18)50(44,45)29(38,39)27(34,35)49-28(36,37)30(40,41)51(46,47)48/h1-16,42-43H,(H,46,47,48).
What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid has a molecular weight of 780.59 g/mol, XLogP of 7.71, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid is sourced from PubChem (CID 59724398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).