(2S)-2-amino-4-fluoro-4-sulfobutanoic acid

C4H8FNO5S — CID 52932736

IUPAC(2S)-2-amino-4-fluoro-4-sulfobutanoic acid
SMILESN[C@@H](CC(F)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C4H8FNO5S/c5-3(12(9,10)11)1-2(6)4(7)8/h2-3H,1,6H2,(H,7,8)(H,9,10,11)/t2-,3?/m0/s1
InChIKeyZLCDKJUHHWSWKI-SCQFTWEKSA-N
MW201.17 g/mol
LogP-1.03
Rot. Bonds4

About (2S)-2-amino-4-fluoro-4-sulfobutanoic acid

(2S)-2-amino-4-fluoro-4-sulfobutanoic acid (PubChem CID 52932736) has the molecular formula C4H8FNO5S and a molecular weight of 201.17 g/mol. Its IUPAC name is (2S)-2-amino-4-fluoro-4-sulfobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-fluoro-4-sulfobutanoic acid
PubChem CID52932736
Molecular FormulaC4H8FNO5S
Molecular Weight201.17 g/mol
Exact Mass201.01
IUPAC Name(2S)-2-amino-4-fluoro-4-sulfobutanoic acid
SMILESN[C@@H](CC(F)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C4H8FNO5S/c5-3(12(9,10)11)1-2(6)4(7)8/h2-3H,1,6H2,(H,7,8)(H,9,10,11)/t2-,3?/m0/s1
InChIKeyZLCDKJUHHWSWKI-SCQFTWEKSA-N
XLogP-1.03
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-fluoro-4-sulfobutanoic acid?
The IUPAC name of (2S)-2-amino-4-fluoro-4-sulfobutanoic acid (CID 52932736) is (2S)-2-amino-4-fluoro-4-sulfobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-fluoro-4-sulfobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-fluoro-4-sulfobutanoic acid is N[C@@H](CC(F)S(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-fluoro-4-sulfobutanoic acid?
The InChIKey is ZLCDKJUHHWSWKI-SCQFTWEKSA-N. The full InChI is InChI=1S/C4H8FNO5S/c5-3(12(9,10)11)1-2(6)4(7)8/h2-3H,1,6H2,(H,7,8)(H,9,10,11)/t2-,3?/m0/s1.
What are the key properties of (2S)-2-amino-4-fluoro-4-sulfobutanoic acid?
(2S)-2-amino-4-fluoro-4-sulfobutanoic acid has a molecular weight of 201.17 g/mol, XLogP of -1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-fluoro-4-sulfobutanoic acid is sourced from PubChem (CID 52932736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).