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Iodoacetic Acid N-Hydroxysuccinimide Ester
CAS: 39028-27-8 | C6H6INO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39028-27-8
Molecular Formula:
C6H6INO4
Molecular Mass:
283.02 g/mol
Names and Synonyms:
Iodoacetic Acid N-Hydroxysuccinimide Ester
Acetic acid, 2-iodo-, 2,5-dioxo-1-pyrrolidinyl ester
2,5-Pyrrolidinedione, 1-[(iodoacetyl)oxy]-
N-Iodoacetoxysuccinimide
N-Hydroxysuccinimide iodoacetate
N-Hydroxysuccinimide iodoacetic acid ester
SIA
N-Hydroxysuccinimidyl iodoacetate
SIA (crosslinking agent)
Iodoacetic acid N-hydroxysuccinimide ester
(2,5-Dioxopyrrolidin-1-yl) 2-iodoacetate
Identifiers:
SMILES:
O=C(CI)ON1C(=O)CCC1=O
InChI:
InChI=1S/C6H6INO4/c7-3-6(11)12-8-4(9)1-2-5(8)10/h1-3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.02 g/mol | CAS Common Chemistry |
| 283.021 g/mol | RDKit | |
| 282.934155672 g/mol | RDKit | |
| Canonical SMILES | O=C(ON1C(=O)CCC1=O)CI | CAS Common Chemistry |
| InChI | InChI=1S/C6H6INO4/c7-3-6(11)12-8-4(9)1-2-5(8)10/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VRDGQQTWSGDXCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iodoacetic acid N-hydroxysuccinimide ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.68 Ų | RDKit |
| LogP | 0.02859999999999996 | RDKit |
| Molar Refractivity | 46.06600000000001 | RDKit |
