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

C18H18F6O3S — CID 54155044

IUPAC[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C18H18F6O3S/c1-2-3-4-11-26-14-7-5-13(6-8-14)18(25)27-15-9-10-17(16(19)12-15)28(20,21,22,23)24/h5-10,12H,2-4,11H2,1H3
InChIKeyOKLIHHKQBVYBHB-UHFFFAOYSA-N
MW428.39 g/mol
LogP7.27
Rot. Bonds8

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

[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentoxybenzoate (PubChem CID 54155044) has the molecular formula C18H18F6O3S and a molecular weight of 428.39 g/mol. Its IUPAC name is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentoxybenzoate
PubChem CID54155044
Molecular FormulaC18H18F6O3S
Molecular Weight428.39 g/mol
Exact Mass428.09
IUPAC Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C18H18F6O3S/c1-2-3-4-11-26-14-7-5-13(6-8-14)18(25)27-15-9-10-17(16(19)12-15)28(20,21,22,23)24/h5-10,12H,2-4,11H2,1H3
InChIKeyOKLIHHKQBVYBHB-UHFFFAOYSA-N
XLogP7.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.39
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentoxybenzoate?
The IUPAC name of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentoxybenzoate (CID 54155044) is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentoxybenzoate.
What is the SMILES notation for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentoxybenzoate?
The canonical SMILES for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentoxybenzoate is CCCCCOc1ccc(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-pentoxybenzoate?
The InChIKey is OKLIHHKQBVYBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6O3S/c1-2-3-4-11-26-14-7-5-13(6-8-14)18(25)27-15-9-10-17(16(19)12-15)28(20,21,22,23)24/h5-10,12H,2-4,11H2,1H3.
What are the key properties of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentoxybenzoate?
[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentoxybenzoate has a molecular weight of 428.39 g/mol, XLogP of 7.27, 8 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-pentoxybenzoate is sourced from PubChem (CID 54155044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).