methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate

C10H5F3INO2S — CID 134647828

IUPACmethyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(I)c(C#N)c1SC(F)(F)F
InChIInChI=1S/C10H5F3INO2S/c1-17-9(16)5-2-3-7(14)6(4-15)8(5)18-10(11,12)13/h2-3H,1H3
InChIKeyFPDQQOKCLQIHSQ-UHFFFAOYSA-N
MW387.12 g/mol
LogP3.56
Rot. Bonds2

About methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate

methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate (PubChem CID 134647828) has the molecular formula C10H5F3INO2S and a molecular weight of 387.12 g/mol. Its IUPAC name is methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate
PubChem CID134647828
Molecular FormulaC10H5F3INO2S
Molecular Weight387.12 g/mol
Exact Mass386.90
IUPAC Namemethyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(I)c(C#N)c1SC(F)(F)F
InChIInChI=1S/C10H5F3INO2S/c1-17-9(16)5-2-3-7(14)6(4-15)8(5)18-10(11,12)13/h2-3H,1H3
InChIKeyFPDQQOKCLQIHSQ-UHFFFAOYSA-N
XLogP3.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.12
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-cyano-4-fluoro-2-(trifluoromethylsulfanyl)benzoate
CID 134647336
methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate
CID 134648088
methyl 2-cyano-4-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647637
methyl 2-cyano-4-(trifluoromethoxy)-3-(trifluoromethylsulfanyl)benzoate
CID 134648205
methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate
CID 134648191
methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646267
methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate
CID 131321771
methyl 2-cyano-3-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)benzoate
CID 134648163
ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate
CID 134643298
methyl 5-cyano-3-hydroxy-2-(trifluoromethylsulfanyl)benzoate
CID 134647740
methyl 5-cyano-3-methyl-2-(trifluoromethylsulfanyl)benzoate
CID 134648065
ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate
CID 134651150

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate (CID 134647828) is methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate is COC(=O)c1ccc(I)c(C#N)c1SC(F)(F)F.
What is the InChIKey of methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate?
The InChIKey is FPDQQOKCLQIHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3INO2S/c1-17-9(16)5-2-3-7(14)6(4-15)8(5)18-10(11,12)13/h2-3H,1H3.
What are the key properties of methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate?
methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate has a molecular weight of 387.12 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134647828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).