4-(Methylsulfonyl)benzaldehyde

C₈H₈O₃SCAS 5398-77-6184.21 g/mol

Open in Covalent MOL file

Aldehyde Sulfone

Properties

Molecular formula: C₈H₈O₃S
Molar mass: 184.21 g/mol
Exact mass: 184.0194 Da
logP: 0.90Crippen estimate
Polar surface area: 51.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed16.7% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5398-77-6

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C=O

InChIKey

PSVPUHBSBYJSMQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-6H,1H3

Weigh it out

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

Names and synonyms

1 names

4-Methylsulphonyl benzaldehyde

Work with 4-(Methylsulfonyl)benzaldehyde

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 p-tolyl sulfone3185-99-754 % similar p-Tolyl methyl sulfone59203-01-954 % similar 4-Formylbenzenesulfonic acid5363-54-253 % similar 1,4-Benzenedicarboxaldehyde623-27-852 % similar Methyl phenyl sulfone3112-85-452 % similar 4-(Methylsulfonyl)phenol14763-60-152 % similar 1-Bromo-4-(methylsulphonyl)benzene3466-32-852 % similar 4-Fluorophenyl methyl sulfone455-15-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Poly(4-styrenesulfonic acid)28210-41-5 Ethyl 2-thienylglyoxylate4075-58-5 γ-Oxo-2-thiophenebutanoic acid4653-08-1

Elsewhere

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