CAS 111769-27-8|(3R)-oxolan-3-amine; p-toluenesulfonic acid|(3R)-oxolan-3-amine; 4-methylbenzene-1-sulfonic acid|(R)-Tetrahydrofuran-3-amine-4-methylbenzenesulfonate|(R)-(+)-Tetrahydro-3-furylamine ...

General Information

Structure

Molecular Formula

C₁₁H₁₇NO₄S

Molecular Mass

259.32198

Exact Mass

259.08782903

Charge

InChI

InChI=1S/C7H8O3S.C4H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;5-4-1-2-6-3-4/h2-5H,1H3,(H,8,9,10);4H,1-3,5H2/t;4-/m.1/s1

InChIKey

BZXPLADBSZWDIH-FZSMXKCYSA-N

Canonic Smiles

N[C@H]1COCC1.Cc1ccc(cc1)S(=O)(=O)O

Isomeric Smiles

O1C[C@@H](CC1)N.c1(ccc(cc1)C)S(=O)(=O)O

Calculated Properties

JChem

Acid pKa

-2.1372879

H Acceptors

H Donor

LogD (pH = 5.5)

-0.7088225

LogD (pH = 7.4)

-0.7088248

Log P

1.6675739

Molar Refractivity

41.7217

Polarizability

16.707253

Polar Surface Area

54.37

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(3R)-oxolan-3-amine; p-toluenesulfonic acid (3R)-oxolan-3-amine; toluenesulfonic acid

IUPAC name

(3R)-oxolan-3-amine; 4-methylbenzene-1-sulfonic acid

Synonyms

(R)-Tetrahydrofuran-3-amine-4-methylbenzenesulfonate(R)-(+)-Tetrahydro-3-furylamine p-toluenesulfonate salt(R)-(+)-3-氨基四氢呋喃对甲苯磺酸盐(R)-(+)-四氢-3-呋喃基胺对甲苯磺酸盐(R)-(+)-3-Aminotetrahydrofuran p-toluenesulfonate salt

Names and Identifiers

Registration numbers

CAS Number

Beilstein Number

MDL Number

PubChem SID

PubChem CID