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Molecule
Chlorosulfuric Acid
CAS: 7790-94-5 · HClO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7790-94-5
- Molecular Formula
- HClO3S
- Molecular Mass
- 116.53 g/mol
Identifiers
CAS Registry Number
7790-94-5
SMILES
O=S(=O)(O)Cl
InChI Key
XTHPWXDJESJLNJ-UHFFFAOYSA-N
InChI
InChI=1S/ClHO3S/c1-5(2,3)4/h(H,2,3,4)
Names and Synonyms
- Chlorosulfuric Acid Common Name
- Chlorosulfuric acid Synonym
- Chlorosulfonic acid Synonym
- Sulfuric chlorohydrin Synonym
- Monochlorosulfuric acid Synonym
- Sulfuric acid chlorohydrin Synonym
- Monochlorosulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.53 g/mol | CAS Common Chemistry |
| 116.52499999999999 g/mol | RDKit | |
| 116.525 g/mol | RDKit | |
| 116.515 g/mol | chempirical lib | |
| Density | 1.75 g/cm³ | CAS Common Chemistry |
| 1.753 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorosulfuric_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)O | CAS Common Chemistry |
| InChI | InChI=1S/ClHO3S/c1-5(2,3)4/h(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=XTHPWXDJESJLNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80 °C | CAS Common Chemistry |
| Name | Chlorosulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.02800000000000008 | RDKit |
| 0.028 | RDKit | |
| Molar Refractivity | 17.401600000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 115.933492572 g/mol | RDKit |
| Boiling Point | 60-64 °C @ 2-4 Torr | CAS Common Chemistry |
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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Quick conversion
MW = 116.53 g/mol; density = 1.750 g/mL. Edit any field — others recompute live.
