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

C15H10F8O2S — CID 58708806

IUPAC[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C15H10F8O2S/c1-7-3-8(2)13(10(16)4-7)15(24)25-9-5-11(17)14(12(18)6-9)26(19,20,21,22)23/h3-6H,1-2H3
InChIKeyQFLHFZINJKMYTR-UHFFFAOYSA-N
MW406.29 g/mol
LogP6.60
Rot. Bonds3

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

[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate (PubChem CID 58708806) has the molecular formula C15H10F8O2S and a molecular weight of 406.29 g/mol. Its IUPAC name is [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate
PubChem CID58708806
Molecular FormulaC15H10F8O2S
Molecular Weight406.29 g/mol
Exact Mass406.03
IUPAC Name[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C15H10F8O2S/c1-7-3-8(2)13(10(16)4-7)15(24)25-9-5-11(17)14(12(18)6-9)26(19,20,21,22)23/h3-6H,1-2H3
InChIKeyQFLHFZINJKMYTR-UHFFFAOYSA-N
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.29
LogP ≤ 56.60
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-methylbenzoate
CID 733902
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
3cHdFBzoFP
CID 23391222

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate?
The IUPAC name of [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate (CID 58708806) is [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate.
What is the SMILES notation for [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate?
The canonical SMILES for [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate is Cc1cc(C)c(C(=O)Oc2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)c(F)c1.
What is the InChIKey of [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate?
The InChIKey is QFLHFZINJKMYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F8O2S/c1-7-3-8(2)13(10(16)4-7)15(24)25-9-5-11(17)14(12(18)6-9)26(19,20,21,22)23/h3-6H,1-2H3.
What are the key properties of [3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate?
[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate has a molecular weight of 406.29 g/mol, XLogP of 6.60, 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-fluoro-4,6-dimethylbenzoate is sourced from PubChem (CID 58708806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).