CAS 831-59-4|BENZENE-1,3-DISULFONIC ACID, NA SALT, TECH|disodium benzene-1,3-disulfonate|dipotassium benzene-1,3-disulfonate|苯-1,3-二磺酸二钠盐|disodium benzene-1,3-disulfonate|Sodium benzene-1,3-...

General Information

Structure

Molecular Formula

C₆H₄Na₂O₆S₂

Molecular Mass

282.2019

Exact Mass

281.92446841

Charge

InChI

InChI=1S/C6H6O6S2.2Na/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12;;/h1-4H,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2

InChIKey

XWPWZOJBTOJEGW-UHFFFAOYSA-L

Canonic Smiles

[O-]S(=O)(=O)c1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric Smiles

S(=O)(=O)(c1cc(ccc1)S(=O)(=O)[O-])[O-].[Na+].[Na+]

Calculated Properties

JChem

Acid pKa

-3.3013804

H Acceptors

H Donor

LogD (pH = 5.5)

-4.417737

LogD (pH = 7.4)

-4.4177384

Log P

0.33505926

Molar Refractivity

45.0596

Polarizability

19.592642

Polar Surface Area

114.4

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

BENZENE-1,3-DISULFONIC ACID, NA SALT, TECH苯-1,3-二磺酸二钠盐Sodium benzene-1,3-disulfonateBenzene-1,3-disulfonic acid disodium salt1,3-苯二磺酸二钠盐Disodium 1,3-benzenesulfonate苯-1,3-二磺酸二钠盐Benzene-1,3-disulfonic acid disodium saltBenzene-1,3-disulphonic acid disodium salt 94%Sodium benzene-1,3-disulphonate

IUPAC name

disodium benzene-1,3-disulfonate

IUPAC Traditional name

dipotassium benzene-1,3-disulfonate disodium benzene-1,3-disulfonate

Names and Identifiers

Registration numbers

Beilstein Number

4170805

CAS Number

831-59-4

MDL Number

MFCD00007492