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Molecule
Sulfo-Smcc Sodium
CAS: 92921-24-9 · C16H18N2NaO9S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 92921-24-9
- Molecular Formula
- C16H18N2NaO9S
- Molecular Mass
- 437.38 g/mol
Identifiers
CAS Registry Number
92921-24-9
SMILES
O=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.[Na]
InChI Key
VRMVBDHSLMDJAD-UHFFFAOYSA-N
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);
Names and Synonyms
- Sulfo-Smcc Sodium Synonym
- Cyclohexanecarboxylic acid, 4-[(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]-, 2,5-dioxo-3-sulfo-1-pyrrolidinyl ester, sodium salt (1:1) Synonym
- 3-Pyrrolidinesulfonic acid, 1-[[[4-[(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]cyclohexyl]carbonyl]oxy]-2,5-dioxo-, sodium salt Synonym
- Sulfo-SMCC sodium Synonym
- Sulfosuccinimidyl 4-(N-maleimidomethyl)cyclohexane-1-carboxylate Synonym
- Sulfo-SMCC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.38 g/mol | CAS Common Chemistry |
| 437.38200000000023 g/mol | RDKit | |
| 437.382 g/mol | RDKit | |
| 438.383 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C=CC(=O)N1CC2CCC(C(=O)ON3C(=O)CC(C3=O)S(=O)(=O)O)CC2 | CAS Common Chemistry |
| 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); | CAS Common Chemistry |
| InChI Key | InChIKey=VRMVBDHSLMDJAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sulfo-SMCC sodium | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.43 Ų | RDKit |
| LogP | -1.1894999999999987 | RDKit |
| -1.1895 | RDKit | |
| Molar Refractivity | 94.96060000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 437.063070436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 437.38 g/mol. Edit any field — others recompute live.
