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

C24H23F5O2S — CID 87065415

IUPAC[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)cc3)c(C)c2)c(C)c1
InChIInChI=1S/C24H23F5O2S/c1-14-10-15(2)22(16(3)11-14)19-12-17(4)23(18(5)13-19)24(30)31-20-6-8-21(9-7-20)32(25,26,27,28)29/h6-13H,1-5H3
InChIKeyJUKOXEGJLJFLGE-UHFFFAOYSA-N
MW470.50 g/mol
LogP8.77
Rot. Bonds4

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

[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate (PubChem CID 87065415) has the molecular formula C24H23F5O2S and a molecular weight of 470.50 g/mol. Its IUPAC name is [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate.

Molecular Properties

Compound Name[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
PubChem CID87065415
Molecular FormulaC24H23F5O2S
Molecular Weight470.50 g/mol
Exact Mass470.13
IUPAC Name[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)cc3)c(C)c2)c(C)c1
InChIInChI=1S/C24H23F5O2S/c1-14-10-15(2)22(16(3)11-14)19-12-17(4)23(18(5)13-19)24(30)31-20-6-8-21(9-7-20)32(25,26,27,28)29/h6-13H,1-5H3
InChIKeyJUKOXEGJLJFLGE-UHFFFAOYSA-N
XLogP8.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 58.77
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 [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate?
The IUPAC name of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate (CID 87065415) is [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate.
What is the SMILES notation for [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate?
The canonical SMILES for [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)cc3)c(C)c2)c(C)c1.
What is the InChIKey of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate?
The InChIKey is JUKOXEGJLJFLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5O2S/c1-14-10-15(2)22(16(3)11-14)19-12-17(4)23(18(5)13-19)24(30)31-20-6-8-21(9-7-20)32(25,26,27,28)29/h6-13H,1-5H3.
What are the key properties of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate?
[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate has a molecular weight of 470.50 g/mol, XLogP of 8.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate is sourced from PubChem (CID 87065415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).