(S)-2,2-Dimethyl-1,3-dioxolane-4-methanol P-toluenesulfonate

C₁₃H₁₈O₅SCAS 23735-43-5286.34 g/mol

Open in Covalent MOL file

Acetal Ether Sulfonate ester

Properties

Molecular formula: C₁₃H₁₈O₅S
Molar mass: 286.34 g/mol
Exact mass: 286.0875 Da
logP: 1.85Crippen estimate
Polar surface area: 61.8 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

23735-43-5

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2COC(O2)(C)C

InChIKey

SRKDUHUULIWXFT-NSHDSACASA-N

InChI

InChI=1S/C13H18O5S/c1-10-4-6-12(7-5-10)19(14,15)17-9-11-8-16-13(2,3)18-11/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1

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

Names and synonyms

1 names

(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate

Work with (S)-2,2-Dimethyl-1,3-dioxolane-4-methanol P-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl P-toluenesulfonate23788-74-1Enantiomer

Similar compounds

(4S-Trans)-2,2-Dimethyl-4,5-bis[(4-methylphenylsulfonyloxy)methyl]-1,3-dioxolane37002-45-271 % similar (4R,5R)-4,5-Bis[[[(4-methylphenyl)sulfonyl]oxy]methyl]-2,2-dimethyl-[1,3]dioxolane51064-65-471 % similar (R)-Glycidyl tosylate113826-06-565 % similar (S)-Glycidyl tosylate70987-78-965 % similar Methyl 2,3-O-isopropylidene-5-O-p-tolylsulfonyl-β-D-ribofuranoside4137-56-856 % similar Propane-1,2-diyl bis(4-methylbenzene-1-sulfonate)60434-71-155 % similar Ethylene glycol ditosylate6315-52-254 % similar Propyl 4-methylbenzenesulfonate599-91-752 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethofumesate26225-79-6

Elsewhere

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