2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate

C11H7F5O3S — CID 91721060

IUPAC2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OC(=O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F5O3S/c1-20-7-4-2-6(3-5-7)8(17)19-9(18)10(12,13)11(14,15)16/h2-5H,1H3
InChIKeyWPPUTRGFQKEJQQ-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.29
Rot. Bonds3

About 2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate

2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate (PubChem CID 91721060) has the molecular formula C11H7F5O3S and a molecular weight of 314.23 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate
PubChem CID91721060
Molecular FormulaC11H7F5O3S
Molecular Weight314.23 g/mol
Exact Mass314.00
IUPAC Name2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OC(=O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F5O3S/c1-20-7-4-2-6(3-5-7)8(17)19-9(18)10(12,13)11(14,15)16/h2-5H,1H3
InChIKeyWPPUTRGFQKEJQQ-UHFFFAOYSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

benzoyl 4-methylsulfanylbenzoate
CID 88817046
[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900
(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91716679
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658
[2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate
CID 91721114
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone
CID 102722519
2,2,3,3,3-pentafluoropropanoyl furan-2-carboxylate
CID 91700723
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78791752
butan-2-yl 4-methylsulfanylbenzoate
CID 91724987
[(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate
CID 101242043
4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione
CID 19356032
1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate
CID 101101413

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate (CID 91721060) is 2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OC(=O)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate?
The InChIKey is WPPUTRGFQKEJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5O3S/c1-20-7-4-2-6(3-5-7)8(17)19-9(18)10(12,13)11(14,15)16/h2-5H,1H3.
What are the key properties of 2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate?
2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate has a molecular weight of 314.23 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate is sourced from PubChem (CID 91721060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).