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Molecule
Ches (Buffer)
CAS: 103-47-9 · C8H17NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-47-9
- Molecular Formula
- C8H17NO3S
- Molecular Mass
- 207.30 g/mol
Identifiers
CAS Registry Number
103-47-9
SMILES
O=S(=O)(O)CCNC1CCCCC1
InChI Key
MKWKNSIESPFAQN-UHFFFAOYSA-N
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)
Names and Synonyms
- Ches (Buffer) Common Name
- Ethanesulfonic acid, 2-(cyclohexylamino)- Synonym
- Taurine, N-cyclohexyl- Synonym
- 2-(Cyclohexylamino)ethanesulfonic acid Synonym
- N-Cyclohexyltaurine Synonym
- CHES Synonym
- 2-[N-Cyclohexylamino]ethanesulfonic acid Synonym
- N-Cyclohexyl-2-aminoethanesulfonic acid Synonym
- NSC 120726 Synonym
- 2-(Cyclohexylazaniumyl)ethanesulfonate Synonym
- 2-(Cyclohexylamino)ethane-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.30 g/mol | CAS Common Chemistry |
| 207.29499999999993 g/mol | RDKit | |
| 207.295 g/mol | RDKit | |
| 207.288 g/mol | chempirical lib | |
| 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 |
| 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 |
| 0.7965 | RDKit | |
| Molar Refractivity | 51.291300000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 207.092914404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 207.30 g/mol. Edit any field — others recompute live.
