1,3-Propanedisulfonic acid disodium salt

C₃H₆Na₂O₆S₂CAS 36589-58-9248.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₃H₆Na₂O₆S₂
Molar mass: 248.17 g/mol
Exact mass: 247.9401 Da
logP: -7.53Crippen estimate
Polar surface area: 114.4 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 44 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

36589-58-9

SMILES

C(CS(=O)(=O)[O-])CS(=O)(=O)[O-].[Na+].[Na+]

InChIKey

DKGJFKPIUSHDIT-UHFFFAOYSA-L

InChI

InChI=1S/C3H8O6S2.2Na/c4-10(5,6)2-1-3-11(7,8)9;;/h1-3H2,(H,4,5,6)(H,7,8,9);;/q;2*+1/p-2

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Names and synonyms

1 names

Eprodisate disodium

Work with 1,3-Propanedisulfonic acid disodium salt

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.

1,3-Propanedisulfonic acid21668-77-9Free acid

Similar compounds

Disodium butane-1,4-disulfonate36589-61-489 % similar Disodium 1,2-ethanedisulfonate5325-43-978 % similar Sodium 3-mercapto-1-propanesulfonate17636-10-170 % similar Sodium 1-butanesulfonate2386-54-170 % similar Bis(sodium sulfopropyl) disulfide27206-35-570 % similar 3-Bromopropanesulfonic acid sodium salt55788-44-870 % similar Sodium pentanesulfonate22767-49-367 % similar Sodium decanesulfonate13419-61-964 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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