CAS 149-45-1|CAS 270573-71-2|disodium 4,5-dihydroxybenzene-1,3-disulfonate|4,5-DIHYDROXY-1,3-BENZENEDISULFONIC ACID DISODIUM SALT MONOHYDRATE|Tiron|dipotassium 4,5-dihydroxybenzene-1,3-disulfonate|1...

General Information

Structure

Molecular Formula

C₆H₄Na₂O₈S₂

Molecular Mass

314.2007

Exact Mass

313.91429765

Charge

InChI

InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2

InChIKey

ISWQCIVKKSOKNN-UHFFFAOYSA-L

Canonic Smiles

Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-]

Calculated Properties

JChem

Acid pKa

-3.4646583

H Acceptors

H Donor

LogD (pH = 5.5)

-4.375165

LogD (pH = 7.4)

-4.397831

Log P

0.3779286

Molar Refractivity

49.0214

Polarizability

21.013145

Polar Surface Area

154.86

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

disodium 4,5-dihydroxybenzene-1,3-disulfonate

Synonyms

4,5-DIHYDROXY-1,3-BENZENEDISULFONIC ACID DISODIUM SALT MONOHYDRATETiron1,2-DIHYDROXYBENZENE-3,5-DISULFONIC ACID DISODIUM SALTTiron4,5-Dihydroxy-1,3-benzenedisulfonic acid disodium saltPyrocatechol-3,5-disulfonic acid disodium salt钛试剂邻苯二酚-3,5-二磺酸二钠盐4,5-二羟基-1,3-苯二磺酸二钠盐1,2-Dihydroxybenzene-3,5-disulfonic acid disodium salt monohydrate1,2-二羟基苯-3,5-二磺酸二钠盐一水合物Sodium 1,2-dihydroxybenzene-3,5-disulfonate monohydrateCatechol 3,5-disulfonic acid disodium salt monohydrate

IUPAC Traditional name

dipotassium 4,5-dihydroxybenzene-1,3-disulfonate disodium 4,5-dihydroxybenzene-1,3-disulfonate

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

PubChem CID