2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid

C15H17FO5S — CID 70277333

IUPAC2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)c1ccc(SCCOC(C)=O)c(F)c1
InChIInChI=1S/C15H17FO5S/c1-3-11(15(19)20)14(18)10-4-5-13(12(16)8-10)22-7-6-21-9(2)17/h4-5,8,11H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyRZNRUUVOWZMCNJ-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.77
Rot. Bonds8

About 2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid

2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid (PubChem CID 70277333) has the molecular formula C15H17FO5S and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid.

Molecular Properties

Compound Name2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid
PubChem CID70277333
Molecular FormulaC15H17FO5S
Molecular Weight328.36 g/mol
Exact Mass328.08
IUPAC Name2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)c1ccc(SCCOC(C)=O)c(F)c1
InChIInChI=1S/C15H17FO5S/c1-3-11(15(19)20)14(18)10-4-5-13(12(16)8-10)22-7-6-21-9(2)17/h4-5,8,11H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyRZNRUUVOWZMCNJ-UHFFFAOYSA-N
XLogP2.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid?
The IUPAC name of 2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid (CID 70277333) is 2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid.
What is the SMILES notation for 2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid?
The canonical SMILES for 2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid is CCC(C(=O)O)C(=O)c1ccc(SCCOC(C)=O)c(F)c1.
What is the InChIKey of 2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid?
The InChIKey is RZNRUUVOWZMCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO5S/c1-3-11(15(19)20)14(18)10-4-5-13(12(16)8-10)22-7-6-21-9(2)17/h4-5,8,11H,3,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid?
2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid has a molecular weight of 328.36 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid is sourced from PubChem (CID 70277333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).