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Ches (Buffer)
CAS: 103-47-9 | C8H17NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-47-9
Molecular Formula:
C8H17NO3S
Molecular Mass:
207.30 g/mol
Names and Synonyms:
Ches (Buffer)
Ethanesulfonic acid, 2-(cyclohexylamino)-
Taurine, N-cyclohexyl-
2-(Cyclohexylamino)ethanesulfonic acid
N-Cyclohexyltaurine
CHES
2-[N-Cyclohexylamino]ethanesulfonic acid
N-Cyclohexyl-2-aminoethanesulfonic acid
NSC 120726
2-(Cyclohexylazaniumyl)ethanesulfonate
2-(Cyclohexylamino)ethane-1-sulfonic acid
Identifiers:
SMILES:
O=S(=O)(O)CCNC1CCCCC1
InChI:
InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
Key Properties
Melting Point
320 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.30 g/mol | CAS Common Chemistry |
| 207.29499999999993 g/mol | RDKit | |
| 207.092914404 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/CHES_(buffer) | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CCNC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MKWKNSIESPFAQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 320 °C | CAS Common Chemistry |
| Name | 2-(Cyclohexylamino)ethanesulfonic acid | CAS Common Chemistry |
| CHES (buffer) | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.4 Ų | RDKit |
| LogP | 0.7964999999999998 | RDKit |
| Molar Refractivity | 51.291300000000035 | RDKit |
