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CAT: 0127-BUP10707-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10707-02Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

82692-96-4

Purity

=98%

Smiles

O.O.[Na+].CCN(CC(O)CS([O-])(=O)=O)c1cccc(OC)c1

Chemical Information

Sodium 3-(ethyl(3-methoxyphenyl)amino)-2-hydroxypropane-1-sulfonate dihydrate

CAS Number	82692-96-4
PubChem CID	71307074
IUPAC Name	sodium;3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate;dihydrate
Molecular Formula	C12H22NNaO7S
Molecular Weight	347.36
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	22
Formal Charge	0
Complexity	359

SMILES

CCN(CC(CS(=O)(=O)[O-])O)C1=CC(=CC=C1)OC.O.O.[Na+]

InChI

InChI=1S/C12H19NO5S.Na.2H2O/c1-3-13(8-11(14)9-19(15,16)17)10-5-4-6-12(7-10)18-2;;;/h4-7,11,14H,3,8-9H2,1-2H3,(H,15,16,17);;2*1H2/q;+1;;/p-1

InChIKey

PNGLEYLFMHGIQO-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 82692-96-4

CID: 71307074

Formula: C12H22NNaO7S

MW: 347.36

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	347.36
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	347.10146750
Monoisotopic Mass	347.10146750
Topological Polar Surface Area	100 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	359
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	4
Compound Is Canonicalized	Yes

Catalog	Name
BUP15473-01	Adenosine Dialdehyde (ADOX)
OR1029747-01	Fmoc-12-Ado-Oh