Benzoic acid, 4-methyl-3-sulfo-
- Iupac Name：4-methyl-3-sulfobenzoic acid
- CAS No.: 62454-72-2
- Molecular Weight：216.21
- Modify Date.: 2022-11-07 12:38
1. Names and Identifiers
- 1.1 Name
- Benzoic acid, 4-methyl-3-sulfo-
- 1.2 Synonyms
4-methyl-3-sulfobenzoic acidAKOS016366625CTK2B9521DTXSID10609588MCULE-7925235928STL466363ZINC2562560
- 1.3 CAS No.
- 62454-72-2
- 1.4 CID
- 20746238
- 1.5 Molecular Formula
- C8H8O5S (isomer)
- 1.6 Inchi
- InChI=1S/C8H8O5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)
- 1.7 InChIkey
- JGTOQSVZBOODKL-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)O
- 1.9 Isomers Smiles
- CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)O
2. Properties
- 2.1 PSA
- 100.05000
- 2.1 logP
- 2.02070
3. Synthesis Route
62454-72-2Total: 6 Synthesis Route
5. Computational chemical data
- Molecular Weight: 216.21g/mol
- Molecular Formula: C8H8O5S
- Compound Is Canonicalized: True
- XLogP3-AA: 0.6
- Exact Mass: 216.00924453
- Monoisotopic Mass: 216.00924453
- Complexity: 315
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 100
- Heavy Atom Count: 14
- 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: AAADccBwOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQACAAADACA2AAyCYAAAoKIAiDSCHBCAEAkAAAIiBkACMgIJjKAFRCAcQAkwAEImYeIyDCOQAAAgAAEAACAAAEAAAgAAAAAAAAAAA==
7. Realated Product Infomation
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