methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate

C11H6F3NO3S — CID 134647423

IUPACmethyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(C=O)c(C#N)cc1SC(F)(F)F
InChIInChI=1S/C11H6F3NO3S/c1-18-10(17)8-2-7(5-16)6(4-15)3-9(8)19-11(12,13)14/h2-3,5H,1H3
InChIKeyVUNCQLOXAFPYEO-UHFFFAOYSA-N
MW289.23 g/mol
LogP2.77
Rot. Bonds3

About methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate

methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate (PubChem CID 134647423) has the molecular formula C11H6F3NO3S and a molecular weight of 289.23 g/mol. Its IUPAC name is methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate
PubChem CID134647423
Molecular FormulaC11H6F3NO3S
Molecular Weight289.23 g/mol
Exact Mass289.00
IUPAC Namemethyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(C=O)c(C#N)cc1SC(F)(F)F
InChIInChI=1S/C11H6F3NO3S/c1-18-10(17)8-2-7(5-16)6(4-15)3-9(8)19-11(12,13)14/h2-3,5H,1H3
InChIKeyVUNCQLOXAFPYEO-UHFFFAOYSA-N
XLogP2.77
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-cyano-2-formyl-4-(trifluoromethylsulfanyl)benzoate
CID 134647424
methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate
CID 134647653
methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134647729
methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647965
methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646170
methyl 5-cyano-4-formyl-2-nitrobenzoate
CID 134647355
methyl 4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646046
methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate
CID 134648191
methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate
CID 134647393
methyl 5-cyano-2-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647739
methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134645875
methyl 3-cyano-2-methoxy-6-(trifluoromethylsulfanyl)benzoate
CID 134647966

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate (CID 134647423) is methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate is COC(=O)c1cc(C=O)c(C#N)cc1SC(F)(F)F.
What is the InChIKey of methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate?
The InChIKey is VUNCQLOXAFPYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO3S/c1-18-10(17)8-2-7(5-16)6(4-15)3-9(8)19-11(12,13)14/h2-3,5H,1H3.
What are the key properties of methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate?
methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate has a molecular weight of 289.23 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134647423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).