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

C21H24F6O2S — CID 54095696

IUPAC[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C21H24F6O2S/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)21(28)29-18-13-14-20(19(22)15-18)30(23,24,25,26)27/h9-15H,2-8H2,1H3
InChIKeyMWYKGCRPKKCYII-UHFFFAOYSA-N
MW454.48 g/mol
LogP8.61
Rot. Bonds10

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

[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-octylbenzoate (PubChem CID 54095696) has the molecular formula C21H24F6O2S and a molecular weight of 454.48 g/mol. Its IUPAC name is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-octylbenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-octylbenzoate
PubChem CID54095696
Molecular FormulaC21H24F6O2S
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C21H24F6O2S/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)21(28)29-18-13-14-20(19(22)15-18)30(23,24,25,26)27/h9-15H,2-8H2,1H3
InChIKeyMWYKGCRPKKCYII-UHFFFAOYSA-N
XLogP8.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 58.61
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'}

Analyze [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-octylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzoic acid, 4-propyl-, 4-pentylphenyl ester
CID 170879
4-Pentylphenyl 4-pentylbenzoate
CID 3018495
Phenyl 4-methylbenzoate
CID 219444
Phenyl 2-fluorobenzoate
CID 530855
Phenyl 4-fluorobenzoate
CID 530860
Methylbutylphenyl propylbenzoate, (2S)-
CID 175614
Methylbutylphenyl pentylbenzoate, (2S)-
CID 21118874
4-Pentylphenyl 4-heptylbenzoate
CID 3018843
4-Heptylphenyl 4-heptylbenzoate
CID 3018844
4-Propylphenyl 4-heptylbenzoate
CID 3019413
4-Pentylphenyl p-toluate
CID 6452229
4-Cyano-3,5-difluorophenyl 4-pentylbenzoate
CID 21138476

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-octylbenzoate?
The IUPAC name of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-octylbenzoate (CID 54095696) is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-octylbenzoate.
What is the SMILES notation for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-octylbenzoate?
The canonical SMILES for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-octylbenzoate is CCCCCCCCc1ccc(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-octylbenzoate?
The InChIKey is MWYKGCRPKKCYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6O2S/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)21(28)29-18-13-14-20(19(22)15-18)30(23,24,25,26)27/h9-15H,2-8H2,1H3.
What are the key properties of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-octylbenzoate?
[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-octylbenzoate has a molecular weight of 454.48 g/mol, XLogP of 8.61, 10 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-octylbenzoate is sourced from PubChem (CID 54095696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).