Basic information
- CAS
40363-76-6- Standard SMILES
CSc1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1- InChIKey
GEMHNGLORSISHO-UHFFFAOYSA-N- Molecular formula
- C15H10O4S
- Average molar mass
- 286.3 g/mol
- Monoisotopic mass
- 286.02997997
Names & identifiers
- Preferred name
- 7-Methylthioxanthone-2-carboxylic acid
- IUPAC
- 7-methylsulfanyl-9-oxoxanthene-2-carboxylic acid
Names & synonyms
9H-Xanthene-2-carboxylic acid, 7-(methylthio)-9-oxo-40363-76-6T2HGO077TN7-Methylthioxanthone-2-carboxylic acidDTXSID10193351RefChem:106395DTXCID20115842DTXCID90122361DTXSID30199870UNII-T2HGO077TN7-(Methylthio)-9-oxo-9H-xanthene-2-carboxylic acidCHEMBL3252001
Show more names
Q272895787-(METHYLSULFANYL)-9-OXO-9H-XANTHENE-2-CARBOXYLIC ACID
Database identifiers
- CAS
40363-76-6- PubChem CID
- 94503
- DTXSID
DTXSID10193351- ChEMBL
CHEMBL3252001- UNII
- T2HGO077TN
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 88.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 411
Experimental & physicochemical properties
LogP3.4
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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