2-Methoxy-5-(pyrrolidine-1-sulfonyl)-benzoic acid
Basic information
- CAS
89704-51-8- Standard SMILES
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O- InChIKey
OMZGXILDEBYINK-UHFFFAOYSA-N- Molecular formula
- C12H15NO5S
- Average molar mass
- 285.32 g/mol
- Monoisotopic mass
- 285.06709375
Names & identifiers
- Preferred name
- 2-Methoxy-5-(pyrrolidine-1-sulfonyl)-benzoic acid
- IUPAC
- 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid
- English name
- 2-METHOXY-5-(PYRROLIDINE-1-SULFONYL)-BENZOIC ACID
- Molecular formula
- C12H15NO5S
- Molecular weight
- 285.32
Names & synonyms
89704-51-82-Methoxy-5-(pyrrolidine-1-sulfonyl)-benzoic acidDTXSID40353229RefChem:262618DTXCID003042922-methoxy-5-(pyrrolidin-1-ylsulfonyl)benzoic acid2-methoxy-5-(pyrrolidine-1-sulfonyl)benzoic acid2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acidMFCD02658258Benzoic acid, 2-methoxy-5-(1-pyrrolidinylsulfonyl)-F0843-00792-methoxy-5-(pyrrolidinylsulfonyl)benzoic acid
Show more names
BUTTPARK 32\07-662-Methoxy-5-(1-pyrrolidinylsulfonyl)benzoic acid
IFLab1_003872Benzoic acid,2-methoxy-5-(1-pyrrolidinylsulfonyl)-Oprea1_085851Oprea1_379221MLS001207361SCHEMBL8544209CHEMBL1387651OMZGXILDEBYINK-UHFFFAOYSA-N
Database identifiers
- CAS
89704-51-8- PubChem CID
- 737348
- DTXSID
DTXSID40353229- ChEMBL
CHEMBL1387651
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 424
Experimental & physicochemical properties
Solubility>42.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 154 °C · 154 °C(Solv: ethanol (64-17-5))
- Boiling point
- 485.8 · 485.8±55.0 °C(Predicted)
- Density
- 1.401 · 1.401±0.06 g/cm3(Predicted)
- pka
- 3 · 3+-.0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Suppliers
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Related reactions
2 records
Compound notes
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