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

C15H11F7O2S — CID 58755992

IUPAC[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C15H11F7O2S/c1-8-5-9(2)14(12(17)6-8)15(23)24-10-3-4-13(11(16)7-10)25(18,19,20,21)22/h3-7H,1-2H3
InChIKeyGBWMUSUPMVPOGK-UHFFFAOYSA-N
MW388.30 g/mol
LogP6.46
Rot. Bonds3

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

[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate (PubChem CID 58755992) has the molecular formula C15H11F7O2S and a molecular weight of 388.30 g/mol. Its IUPAC name is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate
PubChem CID58755992
Molecular FormulaC15H11F7O2S
Molecular Weight388.30 g/mol
Exact Mass388.04
IUPAC Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C15H11F7O2S/c1-8-5-9(2)14(12(17)6-8)15(23)24-10-3-4-13(11(16)7-10)25(18,19,20,21)22/h3-7H,1-2H3
InChIKeyGBWMUSUPMVPOGK-UHFFFAOYSA-N
XLogP6.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.30
LogP ≤ 56.46
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-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate?
The IUPAC name of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate (CID 58755992) is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate.
What is the SMILES notation for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate?
The canonical SMILES for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate is Cc1cc(C)c(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)c(F)c1.
What is the InChIKey of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate?
The InChIKey is GBWMUSUPMVPOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F7O2S/c1-8-5-9(2)14(12(17)6-8)15(23)24-10-3-4-13(11(16)7-10)25(18,19,20,21)22/h3-7H,1-2H3.
What are the key properties of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate?
[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate has a molecular weight of 388.30 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2-fluoro-4,6-dimethylbenzoate is sourced from PubChem (CID 58755992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).