4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate

C26H27F4O5S- — CID 140699189

IUPAC4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCC(=O)c1cc(C2CCCCC2)c(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C2CCCCC2)c1
InChIInChI=1S/C26H28F4O5S/c1-14(31)17-12-18(15-8-4-2-5-9-15)24(19(13-17)16-10-6-3-7-11-16)35-25-20(27)22(29)26(36(32,33)34)23(30)21(25)28/h12-13,15-16H,2-11H2,1H3,(H,32,33,34)/p-1
InChIKeyJJAIWQXNHITPCT-UHFFFAOYSA-M
MW527.56 g/mol
LogP7.24
Rot. Bonds6

About 4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate

4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 140699189) has the molecular formula C26H27F4O5S- and a molecular weight of 527.56 g/mol. Its IUPAC name is 4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID140699189
Molecular FormulaC26H27F4O5S-
Molecular Weight527.56 g/mol
Exact Mass527.15
IUPAC Name4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCC(=O)c1cc(C2CCCCC2)c(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C2CCCCC2)c1
InChIInChI=1S/C26H28F4O5S/c1-14(31)17-12-18(15-8-4-2-5-9-15)24(19(13-17)16-10-6-3-7-11-16)35-25-20(27)22(29)26(36(32,33)34)23(30)21(25)28/h12-13,15-16H,2-11H2,1H3,(H,32,33,34)/p-1
InChIKeyJJAIWQXNHITPCT-UHFFFAOYSA-M
XLogP7.24
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 57.24
H-Bond Donors ≤ 50
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'}

Analyze 4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate with MolForge

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Related Compounds

[4-(4-Methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone
CID 58690157
[4-[4-[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-fluorophenyl)methanone
CID 58750873
(4-Fluorophenyl)-[4-[4-(4-fluorophenyl)sulfonylphenoxy]phenyl]methanone
CID 67686188
[5-Acetyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanesulfonic acid
CID 88292854
[5-Acetyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)benzoyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]methanesulfonic acid
CID 88292858
[5-Acetyl-2-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]methanesulfonic acid
CID 88292899
[5-Acetyl-2-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]methanesulfonic acid
CID 88292902
[5-Acetyl-2-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]methanesulfonic acid
CID 88292914
[5-Acetyl-2-[2-methyl-4-[3-methyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid
CID 88292928
[5-Acetyl-2-[2-methyl-4-[3-methyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid
CID 88292931
[2,3,5,6-Tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone
CID 88956826
4-(4-Acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89752620

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate (CID 140699189) is 4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate is CC(=O)c1cc(C2CCCCC2)c(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C2CCCCC2)c1.
What is the InChIKey of 4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is JJAIWQXNHITPCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28F4O5S/c1-14(31)17-12-18(15-8-4-2-5-9-15)24(19(13-17)16-10-6-3-7-11-16)35-25-20(27)22(29)26(36(32,33)34)23(30)21(25)28/h12-13,15-16H,2-11H2,1H3,(H,32,33,34)/p-1.
What are the key properties of 4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate?
4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 527.56 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2,6-dicyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 140699189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).