2-Amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid
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Basic information
- CAS
5452-23-3- Standard SMILES
NC(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O- InChIKey
IHQPYDOZMDDZBC-UHFFFAOYSA-N- Molecular formula
- C10H10F3NO4S
- Average molar mass
- 297.25 g/mol
- Monoisotopic mass
- 297.02826346
Names & identifiers
- Preferred name
- 2-Amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid
- IUPAC
- 2-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid
- English name
- 2-amino-3-[3-(trifluoromethyl)phenyl]sulfonyl-propanoic acid
- Molecular formula
- C10H10F3NO4S
- Molecular weight
- 297.25
Names & synonyms
5452-23-3NSC219382-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acidSCHEMBL7870776IHQPYDOZMDDZBC-UHFFFAOYSA-NNSC-21938AKOS0147802132-AMINO-3-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-PROPANOIC ACIDL-Alanine, 3-[[3-(trifluoromethyl)phenyl]sulfonyl]-
Database identifiers
- CAS
5452-23-3- PubChem CID
- 228806
Properties
Computed structural propertiesFilling in
- XLogP
- -1.5
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 429
Physicochemical properties
- Boiling point
- 474.052 · 474.052±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.513 · 1.513±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.682 · 1.682±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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