chempirical

2-(Aminosulfonyl)-4-iodobenzoic acid methyl ester

C8H8INO4SCAS 144550-79-8341.12 g/mol

Open in Covalent MOL file
OOISOOH2N
Aryl halideEsterSulfonamide

Properties

Molecular formula
C8H8INO4S
Molar mass
341.12 g/mol
Exact mass
340.9219 Da
logP
0.73Crippen estimate
Polar surface area
86.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
144550-79-8
SMILES
COC(=O)C1=C(C=C(C=C1)I)S(=O)(=O)N
InChIKey
DZERRHAHFNNWSI-UHFFFAOYSA-N
InChI
InChI=1S/C8H8INO4S/c1-14-8(11)6-3-2-5(9)4-7(6)15(10,12)13/h2-4H,1H3,(H2,10,12,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-(Aminosulfonyl)-4-iodobenzoic acid methyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 2-(aminosulfonyl)benzoate57683-71-363 % similar Methyl 2-hydroxy-4-iodobenzoate18179-39-056 % similar Methyl 2-amino-5-iodobenzoate77317-55-656 % similar Methyl 5-iodosalicylate4068-75-152 % similar Methyl 2-methoxy-5-sulfamoylbenzoate33045-52-250 % similar Methyl 3-(aminosulfonyl)-2-thiophenecarboxylate59337-93-850 % similar Methyl 4-iodobenzoate619-44-346 % similar Methyl 3-iodobenzoate618-91-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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