Sodium 3-[(3,5-Dimethylphenyl)Ethylamino]-2-Hydroxy-1-Propanesulfonate (1:1)

CAS: 82692-97-5 | C13H21NNaO4S

Loading 3D structure...

CAS Registry Number: 82692-97-5

Molecular Formula: C13H21NNaO4S

Molecular Mass: 310.37 g/mol

Sodium 3-[(3,5-Dimethylphenyl)Ethylamino]-2-Hydroxy-1-Propanesulfonate (1:1)

1-Propanesulfonic acid, 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-, sodium salt (1:1)

1-Propanesulfonic acid, 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-, monosodium salt

Sodium 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-1-propanesulfonate (1:1)

MAOS

CCN(CC(O)CS(=O)(=O)O)c1cc(C)cc(C)c1.[Na]

InChI=1S/C13H21NO4S.Na/c1-4-14(8-13(15)9-19(16,17)18)12-6-10(2)5-11(3)7-12;/h5-7,13,15H,4,8-9H2,1-3H3,(H,16,17,18);

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	310.37 g/mol	CAS Common Chemistry
	310.37100000000004 g/mol	RDKit
	310.10889843200005 g/mol	RDKit
Canonical SMILES	[Na].O=S(=O)(O)CC(O)CN(C=1C=C(C=C(C1)C)C)CC	CAS Common Chemistry
InChI	InChI=1S/C13H21NO4S.Na/c1-4-14(8-13(15)9-19(16,17)18)12-6-10(2)5-11(3)7-12;/h5-7,13,15H,4,8-9H2,1-3H3,(H,16,17,18);	CAS Common Chemistry
InChI Key	InChIKey=LLRDFNASDDCQTI-UHFFFAOYSA-N	CAS Common Chemistry
Name	Sodium 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-1-propanesulfonate (1:1)	CAS Common Chemistry
Heavy Atom Count	20	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	6	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	77.84 Å²	RDKit
LogP	0.9976399999999994	RDKit
Molar Refractivity	81.97940000000004	RDKit