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Molecule
Caps (Buffer)
CAS: 1135-40-6 · C9H19NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1135-40-6
- Molecular Formula
- C9H19NO3S
- Molecular Mass
- 221.32 g/mol
Identifiers
CAS Registry Number
1135-40-6
SMILES
O=S(=O)(O)CCCNC1CCCCC1
InChI Key
PJWWRFATQTVXHA-UHFFFAOYSA-N
InChI
InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
Names and Synonyms
- Caps (Buffer) Common Name
- 1-Propanesulfonic acid, 3-(cyclohexylamino)- Synonym
- 3-(Cyclohexylamino)-1-propanesulfonic acid Synonym
- Cyclohexylaminopropanesulfonic acid Synonym
- CAPS Synonym
- 3-(Cyclohexylamino)propanesulfonic acid Synonym
- WAS-12 Synonym
- N-Cyclohexyl-3-aminopropanesulfonic acid Synonym
- CAPS (buffering agent) Synonym
- 3-(Cyclohexylamino)propane-1-sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.32 g/mol | CAS Common Chemistry |
| 221.32199999999995 g/mol | RDKit | |
| 221.322 g/mol | RDKit | |
| 221.315 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/CAPS_(buffer) | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CCCNC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PJWWRFATQTVXHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 302.5 °C | CAS Common Chemistry |
| Name | 3-(Cyclohexylamino)-1-propanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.4 Ų | RDKit |
| LogP | 1.1865999999999997 | RDKit |
| 1.1866 | RDKit | |
| Molar Refractivity | 55.90830000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 221.108564468 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 |
|---|
200 ppm
180
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140
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40
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 = 221.32 g/mol. Edit any field — others recompute live.
