4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol

C37H20F8O6S — CID 58835464

IUPAC4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol
SMILESCOc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(O)cc6)cc5)cc4)cc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C37H20F8O6S/c1-49-36-32(42)28(38)26(29(39)33(36)43)27-30(40)34(44)37(35(45)31(27)41)51-23-10-4-19(5-11-23)18-2-8-21(9-3-18)50-22-12-16-25(17-13-22)52(47,48)24-14-6-20(46)7-15-24/h2-17,46H,1H3
InChIKeyPSJVZAVXAWJDCF-UHFFFAOYSA-N
MW744.61 g/mol
LogP10.27
Rot. Bonds9

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

4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol (PubChem CID 58835464) has the molecular formula C37H20F8O6S and a molecular weight of 744.61 g/mol. Its IUPAC name is 4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol.

Molecular Properties

Compound Name4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol
PubChem CID58835464
Molecular FormulaC37H20F8O6S
Molecular Weight744.61 g/mol
Exact Mass744.09
IUPAC Name4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol
SMILESCOc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(O)cc6)cc5)cc4)cc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C37H20F8O6S/c1-49-36-32(42)28(38)26(29(39)33(36)43)27-30(40)34(44)37(35(45)31(27)41)51-23-10-4-19(5-11-23)18-2-8-21(9-3-18)50-22-12-16-25(17-13-22)52(47,48)24-14-6-20(46)7-15-24/h2-17,46H,1H3
InChIKeyPSJVZAVXAWJDCF-UHFFFAOYSA-N
XLogP10.27
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.61
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol?
The IUPAC name of 4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol (CID 58835464) is 4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol.
What is the SMILES notation for 4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol?
The canonical SMILES for 4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol is COc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(O)cc6)cc5)cc4)cc3)c(F)c2F)c(F)c1F.
What is the InChIKey of 4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol?
The InChIKey is PSJVZAVXAWJDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F8O6S/c1-49-36-32(42)28(38)26(29(39)33(36)43)27-30(40)34(44)37(35(45)31(27)41)51-23-10-4-19(5-11-23)18-2-8-21(9-3-18)50-22-12-16-25(17-13-22)52(47,48)24-14-6-20(46)7-15-24/h2-17,46H,1H3.
What are the key properties of 4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol?
4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol has a molecular weight of 744.61 g/mol, XLogP of 10.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol is sourced from PubChem (CID 58835464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).