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Molecule
Iodoacetic Acid N-Hydroxysuccinimide Ester
CAS: 39028-27-8 · C6H6INO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39028-27-8
- Molecular Formula
- C6H6INO4
- Molecular Mass
- 283.02 g/mol
Identifiers
CAS Registry Number
39028-27-8
SMILES
O=C(CI)ON1C(=O)CCC1=O
InChI Key
VRDGQQTWSGDXCU-UHFFFAOYSA-N
InChI
InChI=1S/C6H6INO4/c7-3-6(11)12-8-4(9)1-2-5(8)10/h1-3H2
Names and Synonyms
- Iodoacetic Acid N-Hydroxysuccinimide Ester Synonym
- Acetic acid, 2-iodo-, 2,5-dioxo-1-pyrrolidinyl ester Synonym
- 2,5-Pyrrolidinedione, 1-[(iodoacetyl)oxy]- Synonym
- N-Iodoacetoxysuccinimide Synonym
- N-Hydroxysuccinimide iodoacetate Synonym
- N-Hydroxysuccinimide iodoacetic acid ester Synonym
- SIA Synonym
- N-Hydroxysuccinimidyl iodoacetate Synonym
- SIA (crosslinking agent) Synonym
- Iodoacetic acid N-hydroxysuccinimide ester Synonym
- (2,5-Dioxopyrrolidin-1-yl) 2-iodoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.02 g/mol | CAS Common Chemistry |
| 283.021 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 |
| 63.45 Ų | chempirical lib | |
| LogP | 0.02859999999999996 | RDKit |
| 0.0286 | RDKit | |
| Molar Refractivity | 46.06600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 282.934155672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 283.02 g/mol. Edit any field — others recompute live.
