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TOOS

CAT: 0607-C6617-1000Size: 1 gDry Ice: NoHazardous: No
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CAT#:0607-C6617-1000Size:1 g
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CAS Number
82692-93-1
Product Name Alternative
sodium 3-(ethyl(m-tolyl)amino)-2-hydroxypropane-1-sulfonate
Sequence
TOOS sodium salt
Field of Research
Others
Purity
0.9869
Solubility
≥55.4 mg/mL in DMSO; ≥2.75 mg/mL in EtOH with ultrasonic; ≥41 mg/mL in H2O
Smiles
O=S(CC(O)CN(CC)C1=CC=CC(C)=C1)(O[Na])=O
Molecular Formula
C12H18NNaO4S
Molecular Weight
295.33
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

1-Propanesulfonic acid, 3-(ethyl(3-methylphenyl)amino)-2-hydroxy-, monosodium salt

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CAS Number82692-93-1
PubChem CID23676159
IUPAC Namesodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate
Molecular FormulaC12H18NNaO4S
Molecular Weight295.33
Topological Polar Surface Area89.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count19
Formal Charge0
Complexity344
SMILES
CCN(CC(CS(=O)(=O)[O-])O)C1=CC=CC(=C1)C.[Na+]
InChI
InChI=1S/C12H19NO4S.Na/c1-3-13(8-12(14)9-18(15,16)17)11-6-4-5-10(2)7-11;/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKey
IRQRBVOQGUPTLG-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 1-Propanesulfonic acid, 3-(ethyl(3-methylphenyl)amino)-2-hydroxy-, monosodium salt
CAS: 82692-93-1
CID: 23676159
Formula: C12H18NNaO4S
MW: 295.33
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight295.33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass295.08542351
Monoisotopic Mass295.08542351
Topological Polar Surface Area89.1 Ų
Heavy Atom Count19
Formal Charge0
Complexity344
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

Alternative Products

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60478758-1gTOOS (3- (N-Ethyl-3-methylanilino) -2-hydroxypropanesulfonic acid sodiumsalt)
S41913- (N-Ethyl-3-methylanilino) -2-hydroxypropanesulfonic Acid Sodium Salt, TOOS
274762-01N-Ethyl-N- (2-hydroxy-3-sulfopropyl) -3-methylaniline Sodium Salt Dihydrate (TOOS)

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