CAS 68399-81-5|2-Hydroxy-3-{[2-hydroxy-1,1-bis(hydroxymethyl)-ethyl]amino}-1-propanesulfonic acid|3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}-2-hydroxypropane-1-sulfonic acid|3-{[1,3-dihyd...

General Information

Structure

Molecular Formula

C₇H₁₇NO₇S

Molecular Mass

259.27738

Exact Mass

259.07257289

Charge

InChI

InChI=1S/C7H17NO7S/c9-3-7(4-10,5-11)8-1-6(12)2-16(13,14)15/h6,8-12H,1-5H2,(H,13,14,15)

InChIKey

RZQXOGQSPBYUKH-UHFFFAOYSA-N

Canonic Smiles

OCC(NCC(CS(=O)(=O)O)O)(CO)CO

Isomeric Smiles

S(=O)(=O)(CC(CNC(CO)(CO)CO)O)O

Calculated Properties

JChem

Acid pKa

-0.9992008

H Acceptors

H Donor

LogD (pH = 5.5)

-5.109185

LogD (pH = 7.4)

-5.1849246

Log P

-5.1081514

Molar Refractivity

53.7789

Polarizability

22.58364

Polar Surface Area

147.32

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

Synonyms

2-Hydroxy-3-{[2-hydroxy-1,1-bis(hydroxymethyl)-ethyl]amino}-1-propanesulfonic acidTAPSON-[三(羟甲基)甲氨基]-2-羟基丙磺酸3-[N-tris(Hydroxymethyl)methyl-amino]-2-hydroxypropanesulfonic acid3-[N-三(羟甲基)甲胺]-2-羟基丙磺酸2-Hydroxy-3-[tris(hydroxymethyl)methylamino]-1-propanesulfonic acidTAPSON-[Tris(hydroxymethyl)methyl]-3-amino-2-hydroxypropanesulfonic acid3-三羟甲基甲胺-2-羟基丙磺酸

IUPAC name

3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}-2-hydroxypropane-1-sulfonic acid

IUPAC Traditional name

3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}-2-hydroxypropane-1-sulfonic acid tapso (buffer)

Names and Identifiers

Registration numbers

Beilstein Number

2113949

CAS Number

68399-81-5

MDL Number

MFCD00038352