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

C43H32F8O8S2 — CID 58983630

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[(4-methoxyphenyl)-diphenylmethyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
SMILESCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)cc2)cc1
InChIInChI=1S/C43H32F8O8S2/c1-28-13-24-37(27-38(28)40(44,45)41(46,47)59-42(48,49)43(50,51)61(54,55)56)60(52,53)36-25-22-35(23-26-36)58-34-20-16-32(17-21-34)39(29-9-5-3-6-10-29,30-11-7-4-8-12-30)31-14-18-33(57-2)19-15-31/h3-27H,1-2H3,(H,54,55,56)
InChIKeyFNTQNGVRLAPTHV-UHFFFAOYSA-N
MW892.84 g/mol
LogP10.79
Rot. Bonds15

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

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[(4-methoxyphenyl)-diphenylmethyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid (PubChem CID 58983630) has the molecular formula C43H32F8O8S2 and a molecular weight of 892.84 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[(4-methoxyphenyl)-diphenylmethyl]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-methoxyphenyl)-diphenylmethyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
PubChem CID58983630
Molecular FormulaC43H32F8O8S2
Molecular Weight892.84 g/mol
Exact Mass892.14
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[(4-methoxyphenyl)-diphenylmethyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
SMILESCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)cc2)cc1
InChIInChI=1S/C43H32F8O8S2/c1-28-13-24-37(27-38(28)40(44,45)41(46,47)59-42(48,49)43(50,51)61(54,55)56)60(52,53)36-25-22-35(23-26-36)58-34-20-16-32(17-21-34)39(29-9-5-3-6-10-29,30-11-7-4-8-12-30)31-14-18-33(57-2)19-15-31/h3-27H,1-2H3,(H,54,55,56)
InChIKeyFNTQNGVRLAPTHV-UHFFFAOYSA-N
XLogP10.79
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.84
LogP ≤ 510.79
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'}, {'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-[5-[4-[4-[(4-methoxyphenyl)-diphenylmethyl]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-methoxyphenyl)-diphenylmethyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid (CID 58983630) is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[(4-methoxyphenyl)-diphenylmethyl]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-methoxyphenyl)-diphenylmethyl]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-methoxyphenyl)-diphenylmethyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid is COc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)cc2)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[(4-methoxyphenyl)-diphenylmethyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The InChIKey is FNTQNGVRLAPTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32F8O8S2/c1-28-13-24-37(27-38(28)40(44,45)41(46,47)59-42(48,49)43(50,51)61(54,55)56)60(52,53)36-25-22-35(23-26-36)58-34-20-16-32(17-21-34)39(29-9-5-3-6-10-29,30-11-7-4-8-12-30)31-14-18-33(57-2)19-15-31/h3-27H,1-2H3,(H,54,55,56).
What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[(4-methoxyphenyl)-diphenylmethyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[(4-methoxyphenyl)-diphenylmethyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid has a molecular weight of 892.84 g/mol, XLogP of 10.79, 15 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-methoxyphenyl)-diphenylmethyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 58983630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).