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

C26H14F8O6S — CID 58238453

IUPAC4-[5-methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid
SMILESCOc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(OC)c(F)c3F)c(F)c2F)c(-c2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C26H14F8O6S/c1-38-11-5-8-14(13(9-11)10-3-6-12(7-4-10)41(35,36)37)40-26-23(33)19(29)16(20(30)24(26)34)15-17(27)21(31)25(39-2)22(32)18(15)28/h3-9H,1-2H3,(H,35,36,37)
InChIKeyKVSLUQKLAYKLDQ-UHFFFAOYSA-N
MW606.44 g/mol
LogP7.19
Rot. Bonds7

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

4-[5-methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid (PubChem CID 58238453) has the molecular formula C26H14F8O6S and a molecular weight of 606.44 g/mol. Its IUPAC name is 4-[5-methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[5-methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid
PubChem CID58238453
Molecular FormulaC26H14F8O6S
Molecular Weight606.44 g/mol
Exact Mass606.04
IUPAC Name4-[5-methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid
SMILESCOc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(OC)c(F)c3F)c(F)c2F)c(-c2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C26H14F8O6S/c1-38-11-5-8-14(13(9-11)10-3-6-12(7-4-10)41(35,36)37)40-26-23(33)19(29)16(20(30)24(26)34)15-17(27)21(31)25(39-2)22(32)18(15)28/h3-9H,1-2H3,(H,35,36,37)
InChIKeyKVSLUQKLAYKLDQ-UHFFFAOYSA-N
XLogP7.19
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.44
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[5-methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid?
The IUPAC name of 4-[5-methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid (CID 58238453) is 4-[5-methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[5-methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid?
The canonical SMILES for 4-[5-methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid is COc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(OC)c(F)c3F)c(F)c2F)c(-c2ccc(S(=O)(=O)O)cc2)c1.
What is the InChIKey of 4-[5-methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid?
The InChIKey is KVSLUQKLAYKLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F8O6S/c1-38-11-5-8-14(13(9-11)10-3-6-12(7-4-10)41(35,36)37)40-26-23(33)19(29)16(20(30)24(26)34)15-17(27)21(31)25(39-2)22(32)18(15)28/h3-9H,1-2H3,(H,35,36,37).
What are the key properties of 4-[5-methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid?
4-[5-methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid has a molecular weight of 606.44 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid is sourced from PubChem (CID 58238453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).