1,3-Propanedisulfonic acid

C₃H₈O₆S₂CAS 21668-77-9204.21 g/mol

Open in Covalent MOL file

Sulfonic acid

Properties

Molecular formula: C₃H₈O₆S₂
Molar mass: 204.21 g/mol
Exact mass: 203.9762 Da
Melting point: 120–125 °C
Boiling point: 157 °C (at 1.4 Torr)
logP: -0.85Crippen estimate
Polar surface area: 108.7 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4

Hazards

Danger

H302 Harmful if swallowed88.4% of notifiers
H312 Harmful in contact with skin88.4% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H332 Harmful if inhaled88.4% of notifiers

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

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

21668-77-9

SMILES

O=S(=O)(O)CCCS(=O)(=O)O

InChIKey

MGNVWUDMMXZUDI-UHFFFAOYSA-N

InChI

InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)

Weigh it out

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

Names and synonyms

1 names

Eprodisate

Work with 1,3-Propanedisulfonic 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

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 acid disodium salt36589-58-9Salt

Similar compounds

1,4-Butanedisulfonic acid27665-39-087 % similar Ethanedisulfonic acid110-04-373 % similar Butanesulfonic acid2386-47-265 % similar Homotaurine3687-18-165 % similar 1-Octanesulfonic acid3944-72-759 % similar Isethionic acid107-36-858 % similar Taurine107-35-755 % similar Bromoethanesulfonic acid26978-65-455 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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