2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate

C13H12F3I2NO6S — CID 157150894

IUPAC2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate
SMILESCCC(=O)Oc1c(I)cc(I)cc1C(=O)OCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H12F3I2NO6S/c1-2-10(20)25-11-8(5-7(17)6-9(11)18)12(21)24-4-3-19-26(22,23)13(14,15)16/h5-6,19H,2-4H2,1H3
InChIKeyLJTZSULBLNGYAO-UHFFFAOYSA-N
MW621.11 g/mol
LogP2.81
Rot. Bonds7

About 2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate

2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate (PubChem CID 157150894) has the molecular formula C13H12F3I2NO6S and a molecular weight of 621.11 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate.

Molecular Properties

Compound Name2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate
PubChem CID157150894
Molecular FormulaC13H12F3I2NO6S
Molecular Weight621.11 g/mol
Exact Mass620.84
IUPAC Name2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate
SMILESCCC(=O)Oc1c(I)cc(I)cc1C(=O)OCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H12F3I2NO6S/c1-2-10(20)25-11-8(5-7(17)6-9(11)18)12(21)24-4-3-19-26(22,23)13(14,15)16/h5-6,19H,2-4H2,1H3
InChIKeyLJTZSULBLNGYAO-UHFFFAOYSA-N
XLogP2.81
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.11
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate
CID 162452079
2-(methylamino)ethyl 2,3,5-triiodobenzoate
CID 146366052
2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 158042636
4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 164746899
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
CID 146366055
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
CID 138646572
4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate
CID 176755602
2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate
CID 162451033
2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate
CID 177295117
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
CID 153468022
3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate
CID 162452270
2-ethoxy-3,5-diiodobenzamide
CID 132591548

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate?
The IUPAC name of 2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate (CID 157150894) is 2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate.
What is the SMILES notation for 2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate?
The canonical SMILES for 2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate is CCC(=O)Oc1c(I)cc(I)cc1C(=O)OCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate?
The InChIKey is LJTZSULBLNGYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3I2NO6S/c1-2-10(20)25-11-8(5-7(17)6-9(11)18)12(21)24-4-3-19-26(22,23)13(14,15)16/h5-6,19H,2-4H2,1H3.
What are the key properties of 2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate?
2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate has a molecular weight of 621.11 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate is sourced from PubChem (CID 157150894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).