(4-methylsulfanylphenyl) 2,2,2-trifluoroacetate

C9H7F3O2S — CID 91716597

IUPAC(4-methylsulfanylphenyl) 2,2,2-trifluoroacetate
SMILESCSc1ccc(OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O2S/c1-15-7-4-2-6(3-5-7)14-8(13)9(10,11)12/h2-5H,1H3
InChIKeyJESYZQRXGKWXAQ-UHFFFAOYSA-N
MW236.21 g/mol
LogP2.88
Rot. Bonds2

About (4-methylsulfanylphenyl) 2,2,2-trifluoroacetate

(4-methylsulfanylphenyl) 2,2,2-trifluoroacetate (PubChem CID 91716597) has the molecular formula C9H7F3O2S and a molecular weight of 236.21 g/mol. Its IUPAC name is (4-methylsulfanylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl) 2,2,2-trifluoroacetate
PubChem CID91716597
Molecular FormulaC9H7F3O2S
Molecular Weight236.21 g/mol
Exact Mass236.01
IUPAC Name(4-methylsulfanylphenyl) 2,2,2-trifluoroacetate
SMILESCSc1ccc(OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O2S/c1-15-7-4-2-6(3-5-7)14-8(13)9(10,11)12/h2-5H,1H3
InChIKeyJESYZQRXGKWXAQ-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 52.88
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) 2,2,2-trifluoroacetate?
The IUPAC name of (4-methylsulfanylphenyl) 2,2,2-trifluoroacetate (CID 91716597) is (4-methylsulfanylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-methylsulfanylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-methylsulfanylphenyl) 2,2,2-trifluoroacetate is CSc1ccc(OC(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-methylsulfanylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is JESYZQRXGKWXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2S/c1-15-7-4-2-6(3-5-7)14-8(13)9(10,11)12/h2-5H,1H3.
What are the key properties of (4-methylsulfanylphenyl) 2,2,2-trifluoroacetate?
(4-methylsulfanylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 236.21 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 91716597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).