[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate

C24H22F6O2S — CID 87065422

IUPAC[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
SMILESCc1cc(C)c(-c2cc(C)c(C(=O)Oc3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1
InChIInChI=1S/C24H22F6O2S/c1-13-8-14(2)22(15(3)9-13)18-10-16(4)23(17(5)11-18)24(31)32-19-6-7-21(20(25)12-19)33(26,27,28,29)30/h6-12H,1-5H3
InChIKeyYQPRUCDVJIFFLP-UHFFFAOYSA-N
MW488.49 g/mol
LogP8.91
Rot. Bonds4

About [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate

[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate (PubChem CID 87065422) has the molecular formula C24H22F6O2S and a molecular weight of 488.49 g/mol. Its IUPAC name is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate.

Molecular Properties

Compound Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
PubChem CID87065422
Molecular FormulaC24H22F6O2S
Molecular Weight488.49 g/mol
Exact Mass488.12
IUPAC Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
SMILESCc1cc(C)c(-c2cc(C)c(C(=O)Oc3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1
InChIInChI=1S/C24H22F6O2S/c1-13-8-14(2)22(15(3)9-13)18-10-16(4)23(17(5)11-18)24(31)32-19-6-7-21(20(25)12-19)33(26,27,28,29)30/h6-12H,1-5H3
InChIKeyYQPRUCDVJIFFLP-UHFFFAOYSA-N
XLogP8.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate?
The IUPAC name of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate (CID 87065422) is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate.
What is the SMILES notation for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate?
The canonical SMILES for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate is Cc1cc(C)c(-c2cc(C)c(C(=O)Oc3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.
What is the InChIKey of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate?
The InChIKey is YQPRUCDVJIFFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6O2S/c1-13-8-14(2)22(15(3)9-13)18-10-16(4)23(17(5)11-18)24(31)32-19-6-7-21(20(25)12-19)33(26,27,28,29)30/h6-12H,1-5H3.
What are the key properties of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate?
[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate has a molecular weight of 488.49 g/mol, XLogP of 8.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate is sourced from PubChem (CID 87065422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).