2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

C24H18F8O6S — CID 59724403

IUPAC2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C24H18F8O6S/c1-20(15-6-10-18(33)11-7-15,16-8-12-19(34)13-9-16)14-2-4-17(5-3-14)21(25,26)22(27,28)38-23(29,30)24(31,32)39(35,36)37/h2-13,33-34H,1H3,(H,35,36,37)
InChIKeyHPUGPHWYLGFNKR-UHFFFAOYSA-N
MW586.45 g/mol
LogP6.23
Rot. Bonds9

About 2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 59724403) has the molecular formula C24H18F8O6S and a molecular weight of 586.45 g/mol. Its IUPAC name is 2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID59724403
Molecular FormulaC24H18F8O6S
Molecular Weight586.45 g/mol
Exact Mass586.07
IUPAC Name2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C24H18F8O6S/c1-20(15-6-10-18(33)11-7-15,16-8-12-19(34)13-9-16)14-2-4-17(5-3-14)21(25,26)22(27,28)38-23(29,30)24(31,32)39(35,36)37/h2-13,33-34H,1H3,(H,35,36,37)
InChIKeyHPUGPHWYLGFNKR-UHFFFAOYSA-N
XLogP6.23
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.45
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (CID 59724403) is 2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is HPUGPHWYLGFNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F8O6S/c1-20(15-6-10-18(33)11-7-15,16-8-12-19(34)13-9-16)14-2-4-17(5-3-14)21(25,26)22(27,28)38-23(29,30)24(31,32)39(35,36)37/h2-13,33-34H,1H3,(H,35,36,37).
What are the key properties of 2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?
2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 586.45 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 59724403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).