1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid

C34H26F4O8S3 — CID 140904193

IUPAC1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid
SMILESCc1ccc(Oc2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)cc2SC(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C34H26F4O8S3/c1-22-3-7-27(8-4-22)46-31-20-15-28(21-32(31)47-33(35,36)34(37,38)49(41,42)43)45-25-11-9-24(10-12-25)44-26-13-18-30(19-14-26)48(39,40)29-16-5-23(2)6-17-29/h3-21H,1-2H3,(H,41,42,43)
InChIKeyNCIBWRUJOLKAMU-UHFFFAOYSA-N
MW734.77 g/mol
LogP9.68
Rot. Bonds12

About 1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid

1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid (PubChem CID 140904193) has the molecular formula C34H26F4O8S3 and a molecular weight of 734.77 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid
PubChem CID140904193
Molecular FormulaC34H26F4O8S3
Molecular Weight734.77 g/mol
Exact Mass734.07
IUPAC Name1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid
SMILESCc1ccc(Oc2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)cc2SC(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C34H26F4O8S3/c1-22-3-7-27(8-4-22)46-31-20-15-28(21-32(31)47-33(35,36)34(37,38)49(41,42)43)45-25-11-9-24(10-12-25)44-26-13-18-30(19-14-26)48(39,40)29-16-5-23(2)6-17-29/h3-21H,1-2H3,(H,41,42,43)
InChIKeyNCIBWRUJOLKAMU-UHFFFAOYSA-N
XLogP9.68
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.77
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid (CID 140904193) is 1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid is Cc1ccc(Oc2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)cc2SC(F)(F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid?
The InChIKey is NCIBWRUJOLKAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F4O8S3/c1-22-3-7-27(8-4-22)46-31-20-15-28(21-32(31)47-33(35,36)34(37,38)49(41,42)43)45-25-11-9-24(10-12-25)44-26-13-18-30(19-14-26)48(39,40)29-16-5-23(2)6-17-29/h3-21H,1-2H3,(H,41,42,43).
What are the key properties of 1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid has a molecular weight of 734.77 g/mol, XLogP of 9.68, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[2-(4-methylphenoxy)-5-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenyl]sulfanylethanesulfonic acid is sourced from PubChem (CID 140904193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).