methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate

C11H12F3NO3S — CID 106955881

IUPACmethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate
SMILESCOC(=O)c1cc(N)ccc1OCCSC(F)(F)F
InChIInChI=1S/C11H12F3NO3S/c1-17-10(16)8-6-7(15)2-3-9(8)18-4-5-19-11(12,13)14/h2-3,6H,4-5,15H2,1H3
InChIKeyFOPIUSWBKSXVNM-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.69
Rot. Bonds5

About methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate

methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate (PubChem CID 106955881) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate
PubChem CID106955881
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Namemethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate
SMILESCOC(=O)c1cc(N)ccc1OCCSC(F)(F)F
InChIInChI=1S/C11H12F3NO3S/c1-17-10(16)8-6-7(15)2-3-9(8)18-4-5-19-11(12,13)14/h2-3,6H,4-5,15H2,1H3
InChIKeyFOPIUSWBKSXVNM-UHFFFAOYSA-N
XLogP2.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate
CID 106955849
methyl 5-amino-2-heptoxybenzoate
CID 61306699
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate
CID 89468662
2-(4-amino-2-methoxycarbonylphenoxy)propanoic acid
CID 106955759
methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 5-amino-2-[(4-chlorophenyl)methoxy]benzoate
CID 65126151
methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate
CID 82824196
ethyl 5-amino-2-(3-fluoropropoxy)benzoate
CID 106955925
methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate
CID 106955056
ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate
CID 106432642

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate?
The IUPAC name of methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate (CID 106955881) is methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate.
What is the SMILES notation for methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate?
The canonical SMILES for methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate is COC(=O)c1cc(N)ccc1OCCSC(F)(F)F.
What is the InChIKey of methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate?
The InChIKey is FOPIUSWBKSXVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-17-10(16)8-6-7(15)2-3-9(8)18-4-5-19-11(12,13)14/h2-3,6H,4-5,15H2,1H3.
What are the key properties of methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate?
methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate has a molecular weight of 295.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate is sourced from PubChem (CID 106955881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).