5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid

C26H14F8O5S — CID 118860155

IUPAC5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid
SMILESCOc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(-c4ccc(C)cc4)cc3S(=O)(=O)O)c(F)c2F)c(F)c1F
InChIInChI=1S/C26H14F8O5S/c1-10-3-5-11(6-4-10)12-7-8-13(14(9-12)40(35,36)37)39-26-23(33)19(29)16(20(30)24(26)34)15-17(27)21(31)25(38-2)22(32)18(15)28/h3-9H,1-2H3,(H,35,36,37)
InChIKeyFCTZZJIAPVTVNL-UHFFFAOYSA-N
MW590.44 g/mol
LogP7.49
Rot. Bonds6

About 5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid

5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid (PubChem CID 118860155) has the molecular formula C26H14F8O5S and a molecular weight of 590.44 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid
PubChem CID118860155
Molecular FormulaC26H14F8O5S
Molecular Weight590.44 g/mol
Exact Mass590.04
IUPAC Name5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid
SMILESCOc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(-c4ccc(C)cc4)cc3S(=O)(=O)O)c(F)c2F)c(F)c1F
InChIInChI=1S/C26H14F8O5S/c1-10-3-5-11(6-4-10)12-7-8-13(14(9-12)40(35,36)37)39-26-23(33)19(29)16(20(30)24(26)34)15-17(27)21(31)25(38-2)22(32)18(15)28/h3-9H,1-2H3,(H,35,36,37)
InChIKeyFCTZZJIAPVTVNL-UHFFFAOYSA-N
XLogP7.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.44
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid?
The IUPAC name of 5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid (CID 118860155) is 5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid.
What is the SMILES notation for 5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid?
The canonical SMILES for 5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid is COc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(-c4ccc(C)cc4)cc3S(=O)(=O)O)c(F)c2F)c(F)c1F.
What is the InChIKey of 5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid?
The InChIKey is FCTZZJIAPVTVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F8O5S/c1-10-3-5-11(6-4-10)12-7-8-13(14(9-12)40(35,36)37)39-26-23(33)19(29)16(20(30)24(26)34)15-17(27)21(31)25(38-2)22(32)18(15)28/h3-9H,1-2H3,(H,35,36,37).
What are the key properties of 5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid?
5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid has a molecular weight of 590.44 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]benzenesulfonic acid is sourced from PubChem (CID 118860155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).