2-ethoxy-3-(trifluoromethylsulfanyl)benzoate

C10H8F3O3S- — CID 170682154

IUPAC2-ethoxy-3-(trifluoromethylsulfanyl)benzoate
SMILESCCOc1c(SC(F)(F)F)cccc1C(=O)[O-]
InChIInChI=1S/C10H9F3O3S/c1-2-16-8-6(9(14)15)4-3-5-7(8)17-10(11,12)13/h3-5H,2H2,1H3,(H,14,15)/p-1
InChIKeyNJCQQENEDBURIF-UHFFFAOYSA-M
MW265.23 g/mol
LogP2.06
Rot. Bonds4

About 2-ethoxy-3-(trifluoromethylsulfanyl)benzoate

2-ethoxy-3-(trifluoromethylsulfanyl)benzoate (PubChem CID 170682154) has the molecular formula C10H8F3O3S- and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-ethoxy-3-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name2-ethoxy-3-(trifluoromethylsulfanyl)benzoate
PubChem CID170682154
Molecular FormulaC10H8F3O3S-
Molecular Weight265.23 g/mol
Exact Mass265.02
IUPAC Name2-ethoxy-3-(trifluoromethylsulfanyl)benzoate
SMILESCCOc1c(SC(F)(F)F)cccc1C(=O)[O-]
InChIInChI=1S/C10H9F3O3S/c1-2-16-8-6(9(14)15)4-3-5-7(8)17-10(11,12)13/h3-5H,2H2,1H3,(H,14,15)/p-1
InChIKeyNJCQQENEDBURIF-UHFFFAOYSA-M
XLogP2.06
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-3-(trifluoromethoxy)benzoate
CID 170681949
1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640944
1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene
CID 166640947
3-ethoxy-2-fluorobenzoate
CID 86306838
1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836617
1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640852
2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid
CID 170682040
2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one
CID 134618681
N,N-diethyl-2-(trifluoromethylsulfanyl)benzamide
CID 60753360
1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640798
ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171231427
ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134640873

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of 2-ethoxy-3-(trifluoromethylsulfanyl)benzoate (CID 170682154) is 2-ethoxy-3-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for 2-ethoxy-3-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for 2-ethoxy-3-(trifluoromethylsulfanyl)benzoate is CCOc1c(SC(F)(F)F)cccc1C(=O)[O-].
What is the InChIKey of 2-ethoxy-3-(trifluoromethylsulfanyl)benzoate?
The InChIKey is NJCQQENEDBURIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9F3O3S/c1-2-16-8-6(9(14)15)4-3-5-7(8)17-10(11,12)13/h3-5H,2H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-ethoxy-3-(trifluoromethylsulfanyl)benzoate?
2-ethoxy-3-(trifluoromethylsulfanyl)benzoate has a molecular weight of 265.23 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 170682154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).