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

C16H13F7O2S — CID 59787724

IUPAC[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)c(C)c1
InChIInChI=1S/C16H13F7O2S/c1-8-4-9(2)14(10(3)5-8)16(24)25-11-6-12(17)15(13(18)7-11)26(19,20,21,22)23/h4-7H,1-3H3
InChIKeyRJJBCFKNWXRMAS-UHFFFAOYSA-N
MW402.33 g/mol
LogP6.77
Rot. Bonds3

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

[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate (PubChem CID 59787724) has the molecular formula C16H13F7O2S and a molecular weight of 402.33 g/mol. Its IUPAC name is [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
PubChem CID59787724
Molecular FormulaC16H13F7O2S
Molecular Weight402.33 g/mol
Exact Mass402.05
IUPAC Name[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)c(C)c1
InChIInChI=1S/C16H13F7O2S/c1-8-4-9(2)14(10(3)5-8)16(24)25-11-6-12(17)15(13(18)7-11)26(19,20,21,22)23/h4-7H,1-3H3
InChIKeyRJJBCFKNWXRMAS-UHFFFAOYSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Fluorophenyl 4-propylbenzoate
CID 13650929
4-Fluorophenyl 4-butylbenzoate
CID 13650930
4-Fluorophenyl 4-pentylbenzoate
CID 13650931
3,4-Difluorophenyl 4-pentylbenzoate
CID 20677027
3cHBzodFP
CID 21464597
2,4-Difluorophenyl 4-methylbenzoate
CID 23391162
2,4-Difluorophenyl 4-propylbenzoate
CID 23391163
3cHdFBzodFP
CID 23391176
3,4-Difluorophenyl 4-butylbenzoate
CID 23391179
3,4-Difluorophenyl 4-hexylbenzoate
CID 23391180
3-Fluoro-4-pentylphenyl 2-fluoro-4-methylbenzoate
CID 23391186
3cHdFBzoFP
CID 23391222

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate (CID 59787724) is [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)Oc2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)c(C)c1.
What is the InChIKey of [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate?
The InChIKey is RJJBCFKNWXRMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F7O2S/c1-8-4-9(2)14(10(3)5-8)16(24)25-11-6-12(17)15(13(18)7-11)26(19,20,21,22)23/h4-7H,1-3H3.
What are the key properties of [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate?
[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate has a molecular weight of 402.33 g/mol, XLogP of 6.77, 3 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] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 59787724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).