Methyl toluenesulfonate

C₈H₁₀O₃SCAS 28804-47-9186.22 g/mol

Open in Covalent MOL file

Sulfonate ester

Properties

Molecular formula: C₈H₁₀O₃S
Molar mass: 186.22 g/mol
Exact mass: 186.0351 Da
logP: 1.33Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed98.3% of notifiers
H311 Toxic in contact with skin93.8% of notifiers
H315 Causes skin irritation98.3% of notifiers
H317 May cause an allergic skin reaction98.9% of notifiers
H319 Causes serious eye irritation98.3% of notifiers
H331 Toxic if inhaled10.7% of notifiers
H335 May cause respiratory irritation11.2% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure10.1% of notifiers
H411 Toxic to aquatic life with long lasting effects11.8% of notifiers

Aggregated from 178 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

28804-47-9

SMILES

CC1=CC=CC=C1S(=O)(=O)OC

InChIKey

AXCVRQKOVCRCIX-UHFFFAOYSA-N

InChI

InChI=1S/C8H10O3S/c1-7-5-3-4-6-8(7)12(9,10)11-2/h3-6H,1-2H3

Weigh it out

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

Names and synonyms

3 names

Benzenesulfonic acid, methyl-, methyl ester
Toluenesulfonic acid, methyl ester
Benzenesulfonic acid, 2-methyl-, methyl ester

Work with Methyl toluenesulfonate

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 benzenesulfonate80-18-253 % similar 2-Methylbenzenesulfonyl chloride133-59-550 % similar 2-Methylbenzenesulfonamide88-19-750 % similar 2-Toluenesulfonyl isocyanate32324-19-947 % similar N-Ethyl-o-toluenesulfonamide1077-56-144 % similar p-Tolylsulfonyldiazomethane1538-98-342 % similar Toluenesulfonamide1333-07-941 % similar O-Xylene95-47-638 % similar

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

Same formula

Methyl (2-furfurylthio)acetate108499-33-8 Xylenesulfonic acid25321-41-9 Ethyl benzenesulfonate515-46-8 2,5-Dimethylbenzenesulfonic acid609-54-1 Methyl p-toluenesulfonate80-48-8 2,4-Dimethylbenzenesulfonic acid88-61-9 4-Ethylbenzenesulfonic acid98-69-1

Elsewhere

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