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

C18H18F6O2S — CID 54191454

IUPAC[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C18H18F6O2S/c1-2-3-4-5-13-6-8-14(9-7-13)18(25)26-15-10-11-17(16(19)12-15)27(20,21,22,23)24/h6-12H,2-5H2,1H3
InChIKeyPIURKXSLPKPHAE-UHFFFAOYSA-N
MW412.40 g/mol
LogP7.43
Rot. Bonds7

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

[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentylbenzoate (PubChem CID 54191454) has the molecular formula C18H18F6O2S and a molecular weight of 412.40 g/mol. Its IUPAC name is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentylbenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentylbenzoate
PubChem CID54191454
Molecular FormulaC18H18F6O2S
Molecular Weight412.40 g/mol
Exact Mass412.09
IUPAC Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C18H18F6O2S/c1-2-3-4-5-13-6-8-14(9-7-13)18(25)26-15-10-11-17(16(19)12-15)27(20,21,22,23)24/h6-12H,2-5H2,1H3
InChIKeyPIURKXSLPKPHAE-UHFFFAOYSA-N
XLogP7.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-pentylbenzoate?
The IUPAC name of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentylbenzoate (CID 54191454) is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentylbenzoate.
What is the SMILES notation for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentylbenzoate?
The canonical SMILES for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentylbenzoate is CCCCCc1ccc(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-pentylbenzoate?
The InChIKey is PIURKXSLPKPHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6O2S/c1-2-3-4-5-13-6-8-14(9-7-13)18(25)26-15-10-11-17(16(19)12-15)27(20,21,22,23)24/h6-12H,2-5H2,1H3.
What are the key properties of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentylbenzoate?
[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-pentylbenzoate has a molecular weight of 412.40 g/mol, XLogP of 7.43, 7 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] 4-pentylbenzoate is sourced from PubChem (CID 54191454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).