2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid

C9H10F3NO6S — CID 175511239

IUPAC2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid
SMILESNC(Cc1cc(F)c(O)cc1F)C(=O)O.O=S(=O)(O)F
InChIInChI=1S/C9H9F2NO3.FHO3S/c10-5-3-8(13)6(11)1-4(5)2-7(12)9(14)15;1-5(2,3)4/h1,3,7,13H,2,12H2,(H,14,15);(H,2,3,4)
InChIKeyLQAYFLDYEHWXKT-UHFFFAOYSA-N
MW317.24 g/mol
LogP0.38
Rot. Bonds3

About 2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid

2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid (PubChem CID 175511239) has the molecular formula C9H10F3NO6S and a molecular weight of 317.24 g/mol. Its IUPAC name is 2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid.

Molecular Properties

Compound Name2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid
PubChem CID175511239
Molecular FormulaC9H10F3NO6S
Molecular Weight317.24 g/mol
Exact Mass317.02
IUPAC Name2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid
SMILESNC(Cc1cc(F)c(O)cc1F)C(=O)O.O=S(=O)(O)F
InChIInChI=1S/C9H9F2NO3.FHO3S/c10-5-3-8(13)6(11)1-4(5)2-7(12)9(14)15;1-5(2,3)4/h1,3,7,13H,2,12H2,(H,14,15);(H,2,3,4)
InChIKeyLQAYFLDYEHWXKT-UHFFFAOYSA-N
XLogP0.38
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate
CID 66764594
2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117370022
3-(2,5-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307767
2-amino-3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117329895
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 14211589
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359429
(2S)-2-amino-3-(2-fluoro-5-iodophenyl)propanoic acid
CID 130612428
2-amino-3-(5-(18F)fluoro-2-hydroxyphenyl)propanoic acid
CID 10535946
2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647
(2S)-2-amino-3-(4-hydroxy-2,5-diiodophenyl)propanoic acid
CID 69405398
2-amino-3-(2,5-difluoro-4-pyridinyl)propanoic acid
CID 84670465

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid?
The IUPAC name of 2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid (CID 175511239) is 2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid.
What is the SMILES notation for 2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid?
The canonical SMILES for 2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid is NC(Cc1cc(F)c(O)cc1F)C(=O)O.O=S(=O)(O)F.
What is the InChIKey of 2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid?
The InChIKey is LQAYFLDYEHWXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3.FHO3S/c10-5-3-8(13)6(11)1-4(5)2-7(12)9(14)15;1-5(2,3)4/h1,3,7,13H,2,12H2,(H,14,15);(H,2,3,4).
What are the key properties of 2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid?
2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid has a molecular weight of 317.24 g/mol, XLogP of 0.38, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid is sourced from PubChem (CID 175511239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).