3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid
- Iupac Name：3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid
- CAS No.: 4720-61-0
- Molecular Weight：289.382
- Modify Date.: 2022-11-25 14:52
1. Names and Identifiers
- 1.1 Name
- 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid
- 1.2 Synonyms
1-Propanesulfonic acid, 3-(2-benzothiazolylthio)- 3-benzothiazol-2-ylsulfanyl-propane-1-sulfonic acid 3-benzothiazol-2-ylsulfanylpropane-1-sulfonic acid
- 1.3 CAS No.
- 4720-61-0
- 1.4 CID
- 162569
- 1.5 Molecular Formula
- C10H11NO3S3 (isomer)
- 1.6 Inchi
- InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)
- 1.7 InChIkey
- XBNHRNFODJOFRU-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC=C2C(=C1)N=C(S2)SCCCS(=O)(=O)O
- 1.9 Isomers Smiles
- C1=CC=C2C(=C1)N=C(S2)SCCCS(=O)(=O)O
2. Properties
- 2.1 Density
- 1.54
- 2.1 Melting point
- 195-197 °C
- 2.1 Refractive index
- 1.7
- 2.1 Precise Quality
- 288.99000
- 2.1 PSA
- 129.18000
- 2.1 logP
- 3.74710
3. Synthesis Route
4720-61-0Total: 2 Synthesis Route
5. Other Information
- 5.0 Mesh Entry Terms
- 3-(2-benzothiazolylthio)-1-propanesulfonic acid
- 5.1 Manufacturing Info
- 1-Propanesulfonic acid, 3-(2-benzothiazolylthio)-: INACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
6. Computational chemical data
- Molecular Weight: 289.382g/mol
- Molecular Formula: C10H11NO3S3
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 288.99010673
- Monoisotopic Mass: 288.99010673
- Complexity: 341
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 129
- Heavy Atom Count: 17
- 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: AAADccByMABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAQACAAACAiFVgCwwbIIEIqkASRiRHDD8aBhCjhImDwwZJgIIKLgkZGEIAhggABIyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==
8. Realated Product Infomation
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