2-Hydroxypropane-2-Sulphonic Acid
- Iupac Name：2-hydroxypropane-2-sulfonic acid
- CAS No.: 7785-42-4
- Molecular Weight：140.15822
- Modify Date.: 2022-11-11 05:48
1. Names and Identifiers
- 1.1 Name
- 2-Hydroxypropane-2-Sulphonic Acid
- 1.2 Synonyms
2-Hydroxy-2-propanesulfonic acid 2-Hydroxy-propan-2-sulfonsaeure 2-hydroxypropane-2-sulphonic acid 2-Propanesulfonic acid, 2-hydroxy- Acetonschwefligsaeure Acetophenon- Einecs 232-079-4
- 1.3 CAS No.
- 7785-42-4
- 1.4 CID
- 10910
- 1.5 EINECS(EC#)
- 232-079-4
- 1.6 Molecular Formula
- C3H8O4S (isomer)
- 1.7 Inchi
- InChI=1S/C3H8O4S/c1-3(2,4)8(5,6)7/h4H,1-2H3,(H,5,6,7)
- 1.8 InChIkey
- WCBWZBSYSCYPTM-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(C)(O)S(=O)(=O)O
- 1.10 Isomers Smiles
- CC(C)(O)S(=O)(=O)O
2. Properties
- 2.1 Precise Quality
- 140.01400
- 2.1 PSA
- 82.98000
- 2.1 logP
- 0.68340
3. Computational chemical data
- Molecular Weight: 140.15822g/mol
- Molecular Formula: C3H8O4S
- Compound Is Canonicalized: True
- XLogP3-AA: -0.9
- Exact Mass: 140.01432991
- Monoisotopic Mass: 140.01432991
- Complexity: 160
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 83
- Heavy Atom Count: 8
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBAOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAACASAwAACAAAAAoIAAAAAAHBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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