2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid

C9H10FNO5S — CID 130202342

IUPAC2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
SMILESNC(Cc1ccc(OS(=O)(=O)F)cc1)C(=O)O
InChIInChI=1S/C9H10FNO5S/c10-17(14,15)16-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKeyIVWVAUUBEKCCJQ-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.23
Rot. Bonds5

About 2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid

2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid (PubChem CID 130202342) has the molecular formula C9H10FNO5S and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
PubChem CID130202342
Molecular FormulaC9H10FNO5S
Molecular Weight263.25 g/mol
Exact Mass263.03
IUPAC Name2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
SMILESNC(Cc1ccc(OS(=O)(=O)F)cc1)C(=O)O
InChIInChI=1S/C9H10FNO5S/c10-17(14,15)16-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKeyIVWVAUUBEKCCJQ-UHFFFAOYSA-N
XLogP0.23
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
CID 174818763
(2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid
CID 163973017
[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 175201724
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine
CID 174666785
(2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid
CID 118391030
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid
CID 51049475
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid
CID 4631018
(2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid
CID 70366843
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid (CID 130202342) is 2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid is NC(Cc1ccc(OS(=O)(=O)F)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid?
The InChIKey is IVWVAUUBEKCCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO5S/c10-17(14,15)16-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13).
What are the key properties of 2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid?
2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid is sourced from PubChem (CID 130202342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).