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Molecule
Aces (Buffer)
CAS: 7365-82-4 · C4H10N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7365-82-4
- Molecular Formula
- C4H10N2O4S
- Molecular Mass
- 182.20 g/mol
Identifiers
CAS Registry Number
7365-82-4
SMILES
N=C(O)CNCCS(=O)(=O)O
InChI Key
DBXNUXBLKRLWFA-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)
Names and Synonyms
- Aces (Buffer) Synonym
- Ethanesulfonic acid, 2-[(2-amino-2-oxoethyl)amino]- Synonym
- Taurine, N-(carbamoylmethyl)- Synonym
- 2-[(2-Amino-2-oxoethyl)amino]ethanesulfonic acid Synonym
- ACES Synonym
- NSC 166668 Synonym
- N-(2-Acetamido)-2-aminoethanesulfonic acid Synonym
- 2-[(2-Amino-2-oxoethyl)azaniumyl]ethanesulfonate Synonym
- 2-[(Carbamoylmethyl)amino]ethane-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.20 g/mol | CAS Common Chemistry |
| 182.201 g/mol | RDKit | |
| 182.194 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/ACES_(buffer) | CAS Common Chemistry |
| Canonical SMILES | O=C(N)CNCCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DBXNUXBLKRLWFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2-Acetamido)-2-aminoethanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 110.48 Ų | RDKit |
| LogP | -1.0009299999999994 | RDKit |
| -1.0009 | RDKit | |
| Molar Refractivity | 39.640800000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 182.0361278 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 182.20 g/mol. Edit any field — others recompute live.
