ADPS

CAT: 0127-BUP18617Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP18617Size:500 mg

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

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CAS Number

82611-88-9

Synonyms

N-Ethyl-N- (3-sulfopropyl) -3-methoxyaniline sodium salt, ESPAS

Purity

=95%

Smiles

O=S(CCCN(CC)C1=CC=CC(OC)=C1)([O-])=O.[Na+]CCN(CCCS(=O)(=O)[O-])C1=CC(=CC=C1)OC.[Na+]

Chemical Information

Espas

CAS Number	82611-88-9
PubChem CID	23709986
IUPAC Name	sodium 3-(N-ethyl-3-methoxyanilino)propane-1-sulfonate
Molecular Formula	C12H18NNaO4S
Molecular Weight	295.33
Topological Polar Surface Area	78.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	19
Formal Charge	0
Complexity	331

SMILES

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

InChI

InChI=1S/C12H19NO4S.Na/c1-3-13(8-5-9-18(14,15)16)11-6-4-7-12(10-11)17-2;/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16);/q;+1/p-1

InChIKey

MWFOPMKUGZLPQA-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 82611-88-9

CID: 23709986

Formula: C12H18NNaO4S

MW: 295.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	295.33
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	295.08542351
Monoisotopic Mass	295.08542351
Topological Polar Surface Area	78.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	331
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
OR1035864	ADP-Glucose (disodium)
OR1039769	ADP-ß-S (trilithium)

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