1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid

C42H30F8O8S2 — CID 58983614

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
SMILESCOc1ccc(-c2ccc(-c3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H30F8O8S2/c1-26-3-22-37(25-38(26)39(43,44)40(45,46)58-41(47,48)42(49,50)60(53,54)55)59(51,52)36-23-20-35(21-24-36)57-34-18-14-32(15-19-34)30-10-6-28(7-11-30)27-4-8-29(9-5-27)31-12-16-33(56-2)17-13-31/h3-25H,1-2H3,(H,53,54,55)
InChIKeyWFIFRXXUPXAREH-UHFFFAOYSA-N
MW878.81 g/mol
LogP11.40
Rot. Bonds14

About 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid (PubChem CID 58983614) has the molecular formula C42H30F8O8S2 and a molecular weight of 878.81 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
PubChem CID58983614
Molecular FormulaC42H30F8O8S2
Molecular Weight878.81 g/mol
Exact Mass878.13
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
SMILESCOc1ccc(-c2ccc(-c3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H30F8O8S2/c1-26-3-22-37(25-38(26)39(43,44)40(45,46)58-41(47,48)42(49,50)60(53,54)55)59(51,52)36-23-20-35(21-24-36)57-34-18-14-32(15-19-34)30-10-6-28(7-11-30)27-4-8-29(9-5-27)31-12-16-33(56-2)17-13-31/h3-25H,1-2H3,(H,53,54,55)
InChIKeyWFIFRXXUPXAREH-UHFFFAOYSA-N
XLogP11.40
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.81
LogP ≤ 511.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid (CID 58983614) is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid is COc1ccc(-c2ccc(-c3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The InChIKey is WFIFRXXUPXAREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F8O8S2/c1-26-3-22-37(25-38(26)39(43,44)40(45,46)58-41(47,48)42(49,50)60(53,54)55)59(51,52)36-23-20-35(21-24-36)57-34-18-14-32(15-19-34)30-10-6-28(7-11-30)27-4-8-29(9-5-27)31-12-16-33(56-2)17-13-31/h3-25H,1-2H3,(H,53,54,55).
What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid has a molecular weight of 878.81 g/mol, XLogP of 11.40, 14 rotatable bonds, 1 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-[5-[4-[4-[4-[4-(4-methoxyphenyl)phenyl]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 58983614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).