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

C17H16F6O2S — CID 54539156

IUPAC[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C17H16F6O2S/c1-2-3-4-12-5-7-13(8-6-12)17(24)25-14-9-10-16(15(18)11-14)26(19,20,21,22)23/h5-11H,2-4H2,1H3
InChIKeyZBXBSRUIPFDXNV-UHFFFAOYSA-N
MW398.37 g/mol
LogP7.04
Rot. Bonds6

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

[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-butylbenzoate (PubChem CID 54539156) has the molecular formula C17H16F6O2S and a molecular weight of 398.37 g/mol. Its IUPAC name is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-butylbenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-butylbenzoate
PubChem CID54539156
Molecular FormulaC17H16F6O2S
Molecular Weight398.37 g/mol
Exact Mass398.08
IUPAC Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C17H16F6O2S/c1-2-3-4-12-5-7-13(8-6-12)17(24)25-14-9-10-16(15(18)11-14)26(19,20,21,22)23/h5-11H,2-4H2,1H3
InChIKeyZBXBSRUIPFDXNV-UHFFFAOYSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 57.04
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] 4-butylbenzoate?
The IUPAC name of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-butylbenzoate (CID 54539156) is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-butylbenzoate.
What is the SMILES notation for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-butylbenzoate?
The canonical SMILES for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-butylbenzoate is CCCCc1ccc(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-butylbenzoate?
The InChIKey is ZBXBSRUIPFDXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6O2S/c1-2-3-4-12-5-7-13(8-6-12)17(24)25-14-9-10-16(15(18)11-14)26(19,20,21,22)23/h5-11H,2-4H2,1H3.
What are the key properties of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-butylbenzoate?
[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-butylbenzoate has a molecular weight of 398.37 g/mol, XLogP of 7.04, 6 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-butylbenzoate is sourced from PubChem (CID 54539156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).