[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate

C23H18F8O2S — CID 87065417

IUPAC[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate
SMILESCc1cc(C)c(-c2cc(C)c(C(=O)Oc3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(F)c1
InChIInChI=1S/C23H18F8O2S/c1-11-5-12(2)21(17(24)6-11)15-7-13(3)20(14(4)8-15)23(32)33-16-9-18(25)22(19(26)10-16)34(27,28,29,30)31/h5-10H,1-4H3
InChIKeyUUTJVKUGBVVTAJ-UHFFFAOYSA-N
MW510.45 g/mol
LogP8.88
Rot. Bonds4

About [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate

[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate (PubChem CID 87065417) has the molecular formula C23H18F8O2S and a molecular weight of 510.45 g/mol. Its IUPAC name is [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate
PubChem CID87065417
Molecular FormulaC23H18F8O2S
Molecular Weight510.45 g/mol
Exact Mass510.09
IUPAC Name[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate
SMILESCc1cc(C)c(-c2cc(C)c(C(=O)Oc3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(F)c1
InChIInChI=1S/C23H18F8O2S/c1-11-5-12(2)21(17(24)6-11)15-7-13(3)20(14(4)8-15)23(32)33-16-9-18(25)22(19(26)10-16)34(27,28,29,30)31/h5-10H,1-4H3
InChIKeyUUTJVKUGBVVTAJ-UHFFFAOYSA-N
XLogP8.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 58.88
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] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate?
The IUPAC name of [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate (CID 87065417) is [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate.
What is the SMILES notation for [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate?
The canonical SMILES for [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate 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(F)c1.
What is the InChIKey of [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate?
The InChIKey is UUTJVKUGBVVTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F8O2S/c1-11-5-12(2)21(17(24)6-11)15-7-13(3)20(14(4)8-15)23(32)33-16-9-18(25)22(19(26)10-16)34(27,28,29,30)31/h5-10H,1-4H3.
What are the key properties of [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate?
[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate has a molecular weight of 510.45 g/mol, XLogP of 8.88, 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] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate is sourced from PubChem (CID 87065417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).