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

C28H19F7O7S2 — CID 59724391

IUPAC1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid
SMILESO=S(=O)(O)C(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/C28H19F7O7S2/c29-26(30,31)25(20-7-11-22(36)12-8-20,21-9-13-23(37)14-10-21)19-5-1-17(2-6-19)18-3-15-24(16-4-18)43(38,39)27(32,33)28(34,35)44(40,41)42/h1-16,36-37H,(H,40,41,42)
InChIKeySUVNDTFLZBFQPB-UHFFFAOYSA-N
MW664.57 g/mol
LogP6.51
Rot. Bonds8

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

1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid (PubChem CID 59724391) has the molecular formula C28H19F7O7S2 and a molecular weight of 664.57 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid
PubChem CID59724391
Molecular FormulaC28H19F7O7S2
Molecular Weight664.57 g/mol
Exact Mass664.05
IUPAC Name1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid
SMILESO=S(=O)(O)C(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/C28H19F7O7S2/c29-26(30,31)25(20-7-11-22(36)12-8-20,21-9-13-23(37)14-10-21)19-5-1-17(2-6-19)18-3-15-24(16-4-18)43(38,39)27(32,33)28(34,35)44(40,41)42/h1-16,36-37H,(H,40,41,42)
InChIKeySUVNDTFLZBFQPB-UHFFFAOYSA-N
XLogP6.51
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.57
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid (CID 59724391) is 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid is O=S(=O)(O)C(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-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid?
The InChIKey is SUVNDTFLZBFQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F7O7S2/c29-26(30,31)25(20-7-11-22(36)12-8-20,21-9-13-23(37)14-10-21)19-5-1-17(2-6-19)18-3-15-24(16-4-18)43(38,39)27(32,33)28(34,35)44(40,41)42/h1-16,36-37H,(H,40,41,42).
What are the key properties of 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid has a molecular weight of 664.57 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethanesulfonic acid is sourced from PubChem (CID 59724391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).