CAS 68399-80-4|3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid|3-[Bis(2-hydroxyethyl)amino]-2-hydroxy-1-propanesulfonic acid|3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic ac...

General Information

Structure

Molecular Formula

C₇H₁₇NO₆S

Molecular Mass

243.27798

Exact Mass

243.07765827

Charge

InChI

InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)

InChIKey

XCBLFURAFHFFJF-UHFFFAOYSA-N

Canonic Smiles

OCCN(CC(CS(=O)(=O)O)O)CCO

Isomeric Smiles

S(=O)(=O)(CC(CN(CCO)CCO)O)O

Calculated Properties

JChem

Acid pKa

-0.91147405

H Acceptors

H Donor

LogD (pH = 5.5)

-4.2789307

LogD (pH = 7.4)

-4.352984

Log P

-4.2779098

Molar Refractivity

53.2215

Polarizability

21.874325

Polar Surface Area

118.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid

Synonyms

3-[Bis(2-hydroxyethyl)amino]-2-hydroxy-1-propanesulfonic acidN,N-Bis(2-hydroxyethyl)-3-amino-2-hydroxypropanesulfonic acid3-[N,N-Bis(2-hydroxyethyl)amino]-2-hydroxy-propanesulfonic acid3-(N,N-双[2-羟乙基]氨基)-2-羟基丙磺酸DIPSO3-双(2-羟乙基)氨基-2-羟基丙磺酸DIPSO

IUPAC name

3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

EC Number

Beilstein Number