(4-methylsulfanylphenyl) 2-fluorobenzoate

C14H11FO2S — CID 759217

IUPAC(4-methylsulfanylphenyl) 2-fluorobenzoate
SMILESCSc1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C14H11FO2S/c1-18-11-8-6-10(7-9-11)17-14(16)12-4-2-3-5-13(12)15/h2-9H,1H3
InChIKeyDWSYHDMXNRFLPO-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.77
Rot. Bonds3

About (4-methylsulfanylphenyl) 2-fluorobenzoate

(4-methylsulfanylphenyl) 2-fluorobenzoate (PubChem CID 759217) has the molecular formula C14H11FO2S and a molecular weight of 262.31 g/mol. Its IUPAC name is (4-methylsulfanylphenyl) 2-fluorobenzoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl) 2-fluorobenzoate
PubChem CID759217
Molecular FormulaC14H11FO2S
Molecular Weight262.31 g/mol
Exact Mass262.05
IUPAC Name(4-methylsulfanylphenyl) 2-fluorobenzoate
SMILESCSc1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C14H11FO2S/c1-18-11-8-6-10(7-9-11)17-14(16)12-4-2-3-5-13(12)15/h2-9H,1H3
InChIKeyDWSYHDMXNRFLPO-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl) 2-fluorobenzoate?
The IUPAC name of (4-methylsulfanylphenyl) 2-fluorobenzoate (CID 759217) is (4-methylsulfanylphenyl) 2-fluorobenzoate.
What is the SMILES notation for (4-methylsulfanylphenyl) 2-fluorobenzoate?
The canonical SMILES for (4-methylsulfanylphenyl) 2-fluorobenzoate is CSc1ccc(OC(=O)c2ccccc2F)cc1.
What is the InChIKey of (4-methylsulfanylphenyl) 2-fluorobenzoate?
The InChIKey is DWSYHDMXNRFLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO2S/c1-18-11-8-6-10(7-9-11)17-14(16)12-4-2-3-5-13(12)15/h2-9H,1H3.
What are the key properties of (4-methylsulfanylphenyl) 2-fluorobenzoate?
(4-methylsulfanylphenyl) 2-fluorobenzoate has a molecular weight of 262.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl) 2-fluorobenzoate is sourced from PubChem (CID 759217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).