Basic information
- CAS
5808-16-2- Standard SMILES
O=C(O)c1ccccc1SCc1ccc2c(c1)OCO2- InChIKey
DWPSVPGCPOWNJN-UHFFFAOYSA-N- Molecular formula
- C15H12O4S
- Average molar mass
- 288.3 g/mol
- Monoisotopic mass
- 288.04563003
Names & identifiers
- Preferred name
- 2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid
- IUPAC
- 2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid
Names & synonyms
2-[(1,3-benzodioxol-5-ylmethyl)thio]benzoic acid5808-16-2324774-42-72-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]benzoic acidMLS000061776CBMicro_034174Cambridge id 5808162Oprea1_462669Oprea1_6857872-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acidCHEMBL1333513DTXSID10973655
Show more names
HMS1769D10HMS2322J24STL332757AKOS002528882SMR000070246BIM-0034063.P001AG-690/12911005SR-01000220634
Database identifiers
- CAS
5808-16-2- PubChem CID
- 779296
- DTXSID
DTXSID10973655- ChEMBL
CHEMBL1333513
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 349
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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