2-Iodobenzenesulfonic acid

C₆H₅IO₃SCAS 63059-25-6284.07 g/mol

Open in Covalent MOL file

Aryl halide Sulfonic acid

Properties

Molecular formula: C₆H₅IO₃S
Molar mass: 284.07 g/mol
Exact mass: 283.9004 Da
logP: 1.54Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, P501

Identifiers

CAS number

63059-25-6

SMILES

C1=CC=C(C(=C1)S(=O)(=O)O)I

InChIKey

ZJTNYBYLBTVLRD-UHFFFAOYSA-N

InChI

InChI=1S/C6H5IO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H,8,9,10)

Weigh it out

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

Work with 2-Iodobenzenesulfonic acid

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

Armstrong's acid81-04-954 % similar 2-Iodobenzene-1-sulfonyl chloride63059-29-053 % similar Orthanilic acid88-21-153 % similar Naphthalene-1-sulfonic acid85-47-252 % similar Xylenesulfonic acid25321-41-948 % similar Naphthalene-1,5-disulfonic acid tetrahydrate211366-30-248 % similar 2-Sulfobenzoic acid632-25-747 % similar Benzenesulfonic acid98-11-346 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Iodobenzenesulphonic acid13035-63-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook