Alanine, N-[(3-chloro-4-fluorophenyl)sulfonyl]-
Basic information
- CAS
1009505-66-1- Standard SMILES
C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)O- InChIKey
XTWFAFUSMARDPX-YFKPBYRVSA-N- Molecular formula
- C9H9ClFNO4S
- Average molar mass
- 281.69 g/mol
- Monoisotopic mass
- 280.99248467
Names & identifiers
- Preferred name
- Alanine, N-[(3-chloro-4-fluorophenyl)sulfonyl]-
- IUPAC
- (2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
- English name
- ((3-chloro-4-fluorophenyl)sulfonyl)alanine
- Molecular formula
- C9H9ClFNO4S
- Molecular weight
- 281.69
Names & synonyms
Alanine, N-[(3-chloro-4-fluorophenyl)sulfonyl]-(2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid(2S)-2-(3-chloro-4-fluorobenzenesulfonamido)propanoic acidDTXSID20351324N-(3-Chloro-4-fluorobenzene-1-sulfonyl)-L-alanine(2S)-2-[(3-chloro-4-fluoro-phenyl)sulfonylamino]propanoic acid((3-chloro-4-fluorophenyl)sulfonyl)alanine2-(3-Chloro-4-fluorobenzenesulfonamido)propanoic acid
Database identifiers
- CAS
1009505-66-1- PubChem CID
- 697757
- DTXSID
DTXSID20351324
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 91.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 383
Physicochemical properties
- Boiling point
- 454.1 · 454.1±55.0 °C(Predicted)
- Density
- 1.529 · 1.529±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 3.25 · 3.25±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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