S-Trityl-3-mercaptopropionic acid

C₂₂H₂₀O₂SCAS 27144-18-9348.46 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₂₂H₂₀O₂S
Molar mass: 348.46 g/mol
Exact mass: 348.1184 Da
logP: 5.19Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 7

Hazards

Warning

H302 Harmful if swallowed95.3% of notifiers
H315 Causes skin irritation97.7% of notifiers
H319 Causes serious eye irritation97.7% of notifiers
H335 May cause respiratory irritation95.3% of notifiers
H413 May cause long lasting harmful effects to aquatic life93% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, 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

27144-18-9

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCCC(=O)O

InChIKey

AECGEIVNZGQBJT-UHFFFAOYSA-N

InChI

InChI=1S/C22H20O2S/c23-21(24)16-17-25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2,(H,23,24)

Weigh it out

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

Names and synonyms

1 names

3-[(Triphenylmethyl)sulfanyl]propanoic acid

Work with S-Trityl-3-mercaptopropionic 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

Benzenepentanoic acid2270-20-451 % similar 3,3,3-Triphenylpropionic acid900-91-451 % similar 9-Phenylnonanoic acid16269-06-050 % similar 8-Phenyloctanoic acid26547-51-350 % similar 7-Phenyl heptanoic acid40228-90-850 % similar Benzenepentadecanoic acid40228-93-150 % similar Phenylpropanoic acid501-52-050 % similar 6-Phenylhexanoic acid5581-75-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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