methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate

C11H10F3IO2S — CID 134638610

IUPACmethyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(I)cc1SC(F)(F)F
InChIInChI=1S/C11H10F3IO2S/c1-17-10(16)5-3-7-2-4-8(15)6-9(7)18-11(12,13)14/h2,4,6H,3,5H2,1H3
InChIKeyWWUXXXBLGCFXFK-UHFFFAOYSA-N
MW390.16 g/mol
LogP4.01
Rot. Bonds4

About methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate

methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate (PubChem CID 134638610) has the molecular formula C11H10F3IO2S and a molecular weight of 390.16 g/mol. Its IUPAC name is methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate
PubChem CID134638610
Molecular FormulaC11H10F3IO2S
Molecular Weight390.16 g/mol
Exact Mass389.94
IUPAC Namemethyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(I)cc1SC(F)(F)F
InChIInChI=1S/C11H10F3IO2S/c1-17-10(16)5-3-7-2-4-8(15)6-9(7)18-11(12,13)14/h2,4,6H,3,5H2,1H3
InChIKeyWWUXXXBLGCFXFK-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.16
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134634555
methyl 3-(5-iodo-2-methoxyphenyl)propanoate
CID 82552102
1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836877
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
CID 134644712
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
CID 129319237
methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate
CID 134634691
methyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate
CID 82578245
methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate
CID 15373786
1-[5-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640843
methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134634727
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate
CID 134634736

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate (CID 134638610) is methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate is COC(=O)CCc1ccc(I)cc1SC(F)(F)F.
What is the InChIKey of methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate?
The InChIKey is WWUXXXBLGCFXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3IO2S/c1-17-10(16)5-3-7-2-4-8(15)6-9(7)18-11(12,13)14/h2,4,6H,3,5H2,1H3.
What are the key properties of methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate?
methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate has a molecular weight of 390.16 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate is sourced from PubChem (CID 134638610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).