[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate

C24H21F7O2S — CID 87065413

IUPAC[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
SMILESCc1cc(C)c(-c2cc(C)c(C(=O)Oc3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1
InChIInChI=1S/C24H21F7O2S/c1-12-6-13(2)21(14(3)7-12)17-8-15(4)22(16(5)9-17)24(32)33-18-10-19(25)23(20(26)11-18)34(27,28,29,30)31/h6-11H,1-5H3
InChIKeyBMIPYTUOKLKDMD-UHFFFAOYSA-N
MW506.48 g/mol
LogP9.05
Rot. Bonds4

About [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate

[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate (PubChem CID 87065413) has the molecular formula C24H21F7O2S and a molecular weight of 506.48 g/mol. Its IUPAC name is [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
PubChem CID87065413
Molecular FormulaC24H21F7O2S
Molecular Weight506.48 g/mol
Exact Mass506.12
IUPAC Name[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
SMILESCc1cc(C)c(-c2cc(C)c(C(=O)Oc3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1
InChIInChI=1S/C24H21F7O2S/c1-12-6-13(2)21(14(3)7-12)17-8-15(4)22(16(5)9-17)24(32)33-18-10-19(25)23(20(26)11-18)34(27,28,29,30)31/h6-11H,1-5H3
InChIKeyBMIPYTUOKLKDMD-UHFFFAOYSA-N
XLogP9.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 59.05
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 [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate?
The IUPAC name of [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate (CID 87065413) is [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate.
What is the SMILES notation for [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate?
The canonical SMILES for [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate is Cc1cc(C)c(-c2cc(C)c(C(=O)Oc3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.
What is the InChIKey of [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate?
The InChIKey is BMIPYTUOKLKDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F7O2S/c1-12-6-13(2)21(14(3)7-12)17-8-15(4)22(16(5)9-17)24(32)33-18-10-19(25)23(20(26)11-18)34(27,28,29,30)31/h6-11H,1-5H3.
What are the key properties of [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate?
[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate has a molecular weight of 506.48 g/mol, XLogP of 9.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate is sourced from PubChem (CID 87065413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).