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POPSO disodium salt

CAT: 0862-GB6170-25gSize: 25 gDry Ice: NoHazardous: No
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CAT#:0862-GB6170-25gSize:25 g
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CAS Number
108321-07-9
MDL Number
MFCD00070005
HS Code
29221985900
Purity
99.00%
Molecular Formula
C10H20N2O8S2Na2 · xH2O
Molecular Weight
406.38 (anhydrous)
Storage Conditions
+20°C
Hazardous Class
Not hazardous

Chemical Information

POPSO disodium salt
CAS Number108321-07-9
PubChem CID53393457
IUPAC Namedisodium;2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate
Molecular FormulaC10H20N2Na2O8S2
Molecular Weight406.4
Topological Polar Surface Area178
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity454
SMILES
C1CN(CCN1CC(CS(=O)(=O)[O-])O)CC(CS(=O)(=O)[O-])O.[Na+].[Na+]
InChI
InChI=1S/C10H22N2O8S2.2Na/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20;;/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKey
XMRCLLXGMGEVHS-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of POPSO disodium salt
CAS: 108321-07-9
CID: 53393457
Formula: C10H20N2Na2O8S2
MW: 406.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass406.04564651
Monoisotopic Mass406.04564651
Topological Polar Surface Area178 Ų
Heavy Atom Count24
Formal Charge0
Complexity454
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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