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

C11H7F5O3S — CID 91721062

IUPAC2,2,3,3,3-pentafluoropropanoyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F5O3S/c1-20-7-5-3-2-4-6(7)8(17)19-9(18)10(12,13)11(14,15)16/h2-5H,1H3
InChIKeyIGVIDERCMQOFIB-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.29
Rot. Bonds3

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

2,2,3,3,3-pentafluoropropanoyl 2-methylsulfanylbenzoate (PubChem CID 91721062) has the molecular formula C11H7F5O3S and a molecular weight of 314.23 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropanoyl 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropanoyl 2-methylsulfanylbenzoate
PubChem CID91721062
Molecular FormulaC11H7F5O3S
Molecular Weight314.23 g/mol
Exact Mass314.00
IUPAC Name2,2,3,3,3-pentafluoropropanoyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F5O3S/c1-20-7-5-3-2-4-6(7)8(17)19-9(18)10(12,13)11(14,15)16/h2-5H,1H3
InChIKeyIGVIDERCMQOFIB-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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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropanoyl 2-methylsulfanylbenzoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropanoyl 2-methylsulfanylbenzoate (CID 91721062) is 2,2,3,3,3-pentafluoropropanoyl 2-methylsulfanylbenzoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropanoyl 2-methylsulfanylbenzoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropanoyl 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropanoyl 2-methylsulfanylbenzoate?
The InChIKey is IGVIDERCMQOFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5O3S/c1-20-7-5-3-2-4-6(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 2-methylsulfanylbenzoate?
2,2,3,3,3-pentafluoropropanoyl 2-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 2-methylsulfanylbenzoate is sourced from PubChem (CID 91721062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).