4-(2,3-dihydro-4H-1,4-benzoxazin-4-ylsulfonyl)phenyl methyl ether
Basic information
- CAS
861211-09-8- Standard SMILES
COc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1- InChIKey
QXCCHJXFTBHROS-UHFFFAOYSA-N- Molecular formula
- C15H15NO4S
- Average molar mass
- 305.4 g/mol
- Monoisotopic mass
- 305.07217913
Names & identifiers
- Preferred name
- 4-(2,3-dihydro-4H-1,4-benzoxazin-4-ylsulfonyl)phenyl methyl ether
- IUPAC
- 4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
- English name
- 4-(2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YLSULFONYL)PHENYL METHYL ETHER
- Molecular formula
- C15H15NO4S
- Molecular weight
- 305.35
Names & synonyms
861211-09-84-(2,3-dihydro-4H-1,4-benzoxazin-4-ylsulfonyl)phenyl methyl ether4-(4-methoxybenzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazineMLS001195569CHEMBL1587877SCHEMBL14758405DTXSID101325830HMS2873A11MFCD04124967AKOS005086957SMR000550327
Show more names
4-[(4-METHOXYPHENYL)SULFONYL]-3,4-DIHYDRO-2H-1,4-BENZOXAZINE2H-1,4-Benzoxazine, 3,4-dihydro-4-[(4-methoxyphenyl)sulfonyl]-
2X-0254SR-01000307148SR-01000307148-14-(4-Methoxybenzene-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazine
Database identifiers
- CAS
861211-09-8- PubChem CID
- 1473035
- DTXSID
DTXSID101325830- ChEMBL
CHEMBL1587877
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 64.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 439
Experimental & physicochemical properties
Solubility17.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 465.8 · 465.8±55.0 °C(Predicted)
- Density
- 1.329 · 1.329±0.06 g/cm3(Predicted)
- pka
- -2.07 · -2.07±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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