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Molecule
Bissulfosuccinimidyl Suberate
CAS: 82436-77-9 · C16H20N2O14S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82436-77-9
- Molecular Formula
- C16H20N2O14S2
- Molecular Mass
- 528.47 g/mol
Identifiers
CAS Registry Number
82436-77-9
SMILES
O=C(CCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChI Key
VYLDEYYOISNGST-UHFFFAOYSA-N
InChI
InChI=1S/C16H20N2O14S2/c19-11-7-9(33(25,26)27)15(23)17(11)31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30)
Names and Synonyms
- Bissulfosuccinimidyl Suberate Synonym
- Octanedioic acid, 1,8-bis(2,5-dioxo-3-sulfo-1-pyrrolidinyl) ester Synonym
- 3-Pyrrolidinesulfonic acid, 1,1′-[(1,8-dioxo-1,8-octanediyl)bis(oxy)]bis[2,5-dioxo- Synonym
- Bis(sulfosuccinimidyl) suberate Synonym
- Di(sulfosuccinimidyl) suberate Synonym
- Suberic acid bis(3-sulfo-N-hydroxysuccinimide ester) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 528.47 g/mol | CAS Common Chemistry |
| 528.4700000000003 g/mol | RDKit | |
| 528.456 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bissulfosuccinimidyl_suberate | CAS Common Chemistry |
| Canonical SMILES | O=C(ON1C(=O)CC(C1=O)S(=O)(=O)O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O14S2/c19-11-7-9(33(25,26)27)15(23)17(11)31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=VYLDEYYOISNGST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(sulfosuccinimidyl) suberate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 236.09999999999997 Ų | RDKit |
| 236.1 Ų | RDKit | |
| LogP | -1.7259999999999946 | RDKit |
| -1.726 | RDKit | |
| Molar Refractivity | 103.49920000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 528.0355953199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 528.47 g/mol. Edit any field — others recompute live.
