Glucosiduronic acid, 2-benzothiazolyl-1-thio-
Basic information
- CAS
452-44-8- Standard SMILES
O=C(O)[C@H]1OC(Sc2nc3ccccc3s2)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
VDHSIRGTLHMXEI-SDQGTYQYSA-N- Molecular formula
- C13H13NO6S2
- Average molar mass
- 343.4 g/mol
- Monoisotopic mass
- 343.01842948
Names & identifiers
- Preferred name
- Glucosiduronic acid, 2-benzothiazolyl-1-thio-
- IUPAC
- (2S,3S,4S,5R)-6-(1,3-benzothiazol-2-ylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylic acid
Names & synonyms
Glucosiduronic acid, 2-benzothiazolyl-1-thio-452-44-8
Database identifiers
- CAS
452-44-8- PubChem CID
- 6452023
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 174 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 427
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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