benzyl 2-(trifluoromethylsulfanyl)acetate

C10H9F3O2S — CID 132505522

IUPACbenzyl 2-(trifluoromethylsulfanyl)acetate
SMILESO=C(CSC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C10H9F3O2S/c11-10(12,13)16-7-9(14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyHTUCNMGVUGHRLW-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.98
Rot. Bonds4

About benzyl 2-(trifluoromethylsulfanyl)acetate

benzyl 2-(trifluoromethylsulfanyl)acetate (PubChem CID 132505522) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is benzyl 2-(trifluoromethylsulfanyl)acetate.

Molecular Properties

Compound Namebenzyl 2-(trifluoromethylsulfanyl)acetate
PubChem CID132505522
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Namebenzyl 2-(trifluoromethylsulfanyl)acetate
SMILESO=C(CSC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C10H9F3O2S/c11-10(12,13)16-7-9(14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyHTUCNMGVUGHRLW-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(trifluoromethylsulfanyl)acetate?
The IUPAC name of benzyl 2-(trifluoromethylsulfanyl)acetate (CID 132505522) is benzyl 2-(trifluoromethylsulfanyl)acetate.
What is the SMILES notation for benzyl 2-(trifluoromethylsulfanyl)acetate?
The canonical SMILES for benzyl 2-(trifluoromethylsulfanyl)acetate is O=C(CSC(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl 2-(trifluoromethylsulfanyl)acetate?
The InChIKey is HTUCNMGVUGHRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2S/c11-10(12,13)16-7-9(14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of benzyl 2-(trifluoromethylsulfanyl)acetate?
benzyl 2-(trifluoromethylsulfanyl)acetate has a molecular weight of 250.24 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(trifluoromethylsulfanyl)acetate is sourced from PubChem (CID 132505522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).