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Molecule
Ethanesulfonic Acid, 2-[(2-Aminoethyl)Amino]-, Sodium Salt (1:1)
CAS: 34730-59-1 · C4H12N2NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34730-59-1
- Molecular Formula
- C4H12N2NaO3S
- Molecular Mass
- 191.21 g/mol
Identifiers
CAS Registry Number
34730-59-1
SMILES
NCCNCCS(=O)(=O)O.[Na]
InChI Key
ROZLDLJVUNEAFL-UHFFFAOYSA-N
InChI
InChI=1S/C4H12N2O3S.Na/c5-1-2-6-3-4-10(7,8)9;/h6H,1-5H2,(H,7,8,9);
Names and Synonyms
- Ethanesulfonic Acid, 2-[(2-Aminoethyl)Amino]-, Sodium Salt (1:1) Synonym
- Ethanesulfonic acid, 2-[(2-aminoethyl)amino]-, sodium salt (1:1) Synonym
- Ethanesulfonic acid, 2-[(2-aminoethyl)amino]-, monosodium salt Synonym
- Sodium 5-amino-3-azapentane-1-sulfonate Synonym
- Sodium N-(2-aminoethyl)aminoethanesulfonate Synonym
- Sodium 2-[(2-aminoethyl)amino]ethanesulfonate Synonym
- N-(2-Sulfoethyl)ethylenediamine sodium salt Synonym
- 2-[(2-Aminoethyl)amino]ethanesulfonic acid sodium salt Synonym
- EES 200L Synonym
- N-(2-Aminoethyl)-2-aminoethanesulfonic acid sodium salt Synonym
- Vestamin A 95 Synonym
- A 95 Synonym
- N 60 Synonym
- Evonik A 95 Synonym
- Sodium N-(2-aminoethyl)-2-aminoethanesulfonate Synonym
- AAS Synonym
- A 950 Synonym
- Ethanesulfonic acid, sodium salt, compd. with 1,2-ethanediamine (1:1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.21 g/mol | CAS Common Chemistry |
| 191.208 g/mol | RDKit | |
| 192.209 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCNCCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H12N2O3S.Na/c5-1-2-6-3-4-10(7,8)9;/h6H,1-5H2,(H,7,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=ROZLDLJVUNEAFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanesulfonic acid, 2-[(2-aminoethyl)amino]-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| LogP | -1.9582999999999986 | RDKit |
| -1.9583 | RDKit | |
| Molar Refractivity | 44.09370000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 191.046632524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 191.21 g/mol. Edit any field — others recompute live.
