[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate

C15H12F6O3S — CID 54508241

IUPAC[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C15H12F6O3S/c1-2-23-11-5-3-10(4-6-11)15(22)24-12-7-8-14(13(16)9-12)25(17,18,19,20)21/h3-9H,2H2,1H3
InChIKeyYHGCKQXITYJVEL-UHFFFAOYSA-N
MW386.31 g/mol
LogP6.10
Rot. Bonds5

About [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate

[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate (PubChem CID 54508241) has the molecular formula C15H12F6O3S and a molecular weight of 386.31 g/mol. Its IUPAC name is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate
PubChem CID54508241
Molecular FormulaC15H12F6O3S
Molecular Weight386.31 g/mol
Exact Mass386.04
IUPAC Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C15H12F6O3S/c1-2-23-11-5-3-10(4-6-11)15(22)24-12-7-8-14(13(16)9-12)25(17,18,19,20)21/h3-9H,2H2,1H3
InChIKeyYHGCKQXITYJVEL-UHFFFAOYSA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.31
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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] 4-ethoxybenzoate?
The IUPAC name of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate (CID 54508241) is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate?
The canonical SMILES for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)cc1.
What is the InChIKey of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate?
The InChIKey is YHGCKQXITYJVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6O3S/c1-2-23-11-5-3-10(4-6-11)15(22)24-12-7-8-14(13(16)9-12)25(17,18,19,20)21/h3-9H,2H2,1H3.
What are the key properties of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate?
[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate has a molecular weight of 386.31 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 54508241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).