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Sulfo-SMCC sodium

CAT: 0127-BUP11004-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11004-01Size:10 mg
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CAS Number
92921-24-9
Purity
=98%
Smiles
[Na+].[O-]S(=O)(=O)[C@H]1CC(=O)N(OC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)C1=O

Chemical Information

Sulfo-SMCC sodium

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CAS Number92921-24-9
PubChem CID4618794
IUPAC Namesodium 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
Molecular FormulaC16H17N2NaO9S
Molecular Weight436.4
Topological Polar Surface Area167
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity853
SMILES
C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)ON3C(=O)CC(C3=O)S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C16H18N2O9S.Na/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26;/h5-6,9-11H,1-4,7-8H2,(H,24,25,26);/q;+1/p-1
InChIKey
VUFNRPJNRFOTGK-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Sulfo-SMCC sodium
CAS: 92921-24-9
CID: 4618794
Formula: C16H17N2NaO9S
MW: 436.4
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight436.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass436.05524558
Monoisotopic Mass436.05524558
Topological Polar Surface Area167 Ų
Heavy Atom Count29
Formal Charge0
Complexity853
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

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