methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate

C10H5BrF3NO2S — CID 134645875

IUPACmethyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(SC(F)(F)F)cc(C#N)c1Br
InChIInChI=1S/C10H5BrF3NO2S/c1-17-9(16)7-3-6(18-10(12,13)14)2-5(4-15)8(7)11/h2-3H,1H3
InChIKeyXWBVUUKDWSRSKD-UHFFFAOYSA-N
MW340.12 g/mol
LogP3.72
Rot. Bonds2

About methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate

methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate (PubChem CID 134645875) has the molecular formula C10H5BrF3NO2S and a molecular weight of 340.12 g/mol. Its IUPAC name is methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate
PubChem CID134645875
Molecular FormulaC10H5BrF3NO2S
Molecular Weight340.12 g/mol
Exact Mass338.92
IUPAC Namemethyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(SC(F)(F)F)cc(C#N)c1Br
InChIInChI=1S/C10H5BrF3NO2S/c1-17-9(16)7-3-6(18-10(12,13)14)2-5(4-15)8(7)11/h2-3H,1H3
InChIKeyXWBVUUKDWSRSKD-UHFFFAOYSA-N
XLogP3.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(bromomethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646073
methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate
CID 134648130
methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646490
methyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate
CID 134648265
methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate
CID 171011344
methyl 5-amino-2-bromo-3-cyanobenzoate
CID 170626203
methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647965
ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652743
methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate
CID 134647653
methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134647729
methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate
CID 131301308
methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646170

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate (CID 134645875) is methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate is COC(=O)c1cc(SC(F)(F)F)cc(C#N)c1Br.
What is the InChIKey of methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate?
The InChIKey is XWBVUUKDWSRSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO2S/c1-17-9(16)7-3-6(18-10(12,13)14)2-5(4-15)8(7)11/h2-3H,1H3.
What are the key properties of methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate?
methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate has a molecular weight of 340.12 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134645875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).