Levalbuterol Sulfate

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Chemistry

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Also known as: 148563-16-0, Schembl33281, Dtxsid10164006, Akos030504555, B1348, D04701

Molecular Formula

C₁₃H₂₃NO₇S

Molecular Weight

337.39 g/mol

InChI Key

OVICLFZZVQVVFT-YDALLXLXSA-N

1 2D Structure

Levalbuterol Sulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;sulfuric acid

2.1.2 InChI

InChI=1S/C13H21NO3.H2O4S/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)/t12-;/m0./s1

2.1.3 InChI Key

OVICLFZZVQVVFT-YDALLXLXSA-N

2.1.4 Canonical SMILES

CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.OS(=O)(=O)O

2.1.5 Isomeric SMILES

CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O.OS(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 148563-16-0

2. Schembl33281

3. Dtxsid10164006

4. Akos030504555

5. B1348

6. D04701

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₃NO₇S
Molecular Weight	337.39 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	337.11952325 g/mol
Monoisotopic Mass	337.11952325 g/mol
Topological Polar Surface Area	156 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	309
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2