3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate

C11H11F3O2S — CID 91576454

IUPAC3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate
SMILESO=COCCCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2S/c12-11(13,14)17-10-5-3-9(4-6-10)2-1-7-16-8-15/h3-6,8H,1-2,7H2
InChIKeyRRYOXVZSIYNUHJ-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.40
Rot. Bonds6

About 3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate

3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate (PubChem CID 91576454) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is 3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate.

Molecular Properties

Compound Name3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate
PubChem CID91576454
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate
SMILESO=COCCCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2S/c12-11(13,14)17-10-5-3-9(4-6-10)2-1-7-16-8-15/h3-6,8H,1-2,7H2
InChIKeyRRYOXVZSIYNUHJ-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(trifluoromethylsulfanyl)phenyl]methyl formate
CID 87851581
3-(4-aminophenyl)propyl formate
CID 87851882
1-propyl-4-(trifluoromethylsulfanyl)benzene
CID 70828854
1-(2-phenoxyethyl)-4-(trifluoromethylsulfanyl)benzene
CID 71232059
18-phenyloctadecyl formate
CID 173425595
3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile
CID 53434468
[3-(trifluoromethylsulfanyl)phenyl]methyl formate
CID 87119483
6-(5-phenylpentoxy)hexyl formate
CID 87852728
3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 113263640
2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 43590781
1-(trifluoromethoxysulfanyl)-4-(trifluoromethylsulfanyl)benzene
CID 88702436
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate?
The IUPAC name of 3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate (CID 91576454) is 3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate.
What is the SMILES notation for 3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate?
The canonical SMILES for 3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate is O=COCCCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate?
The InChIKey is RRYOXVZSIYNUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2S/c12-11(13,14)17-10-5-3-9(4-6-10)2-1-7-16-8-15/h3-6,8H,1-2,7H2.
What are the key properties of 3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate?
3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate has a molecular weight of 264.27 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate is sourced from PubChem (CID 91576454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).