(1,1'-Biphenyl)-4,4'-disulfonic acid

C₁₂H₁₀O₆S₂CAS 5314-37-4314.33 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₀O₆S₂
Molar mass: 314.33 g/mol
Exact mass: 313.9919 Da
Melting point: 72.5 °C
logP: 1.85Crippen estimate
Polar surface area: 108.7 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number

5314-37-4

SMILES

O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1

InChIKey

ABSXMLODUTXQDJ-UHFFFAOYSA-N

InChI

InChI=1S/C12H10O6S2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)

Weigh it out

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

Names and synonyms

3 names

[1,1′-Biphenyl]-4,4′-disulfonic acid
4,4′-Biphenyldisulfonic acid
NSC 6781

Work with (1,1'-Biphenyl)-4,4'-disulfonic 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

(1,1'-Biphenyl)-4-sulfonic acid2113-68-082 % similar 4-Hydroxybenzenesulfonic acid98-67-965 % similar Benzenesulfonic acid98-11-364 % similar p-Toluenesulfonic acid104-15-463 % similar Sulfanilic acid121-57-363 % similar 4-Iodobenzenesulphonic acid13035-63-763 % similar 4-Fluorobenzenesulfonic acid368-88-763 % similar 4-Chlorobenzenesulfonic acid98-66-863 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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