trans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid

C5H8FNO5S — CID 50902538

IUPACtrans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid
SMILESN[C@@]1(C(=O)O)C[C@@]1(F)CS(=O)(=O)O
InChIInChI=1S/C5H8FNO5S/c6-4(2-13(10,11)12)1-5(4,7)3(8)9/h1-2,7H2,(H,8,9)(H,10,11,12)/t4-,5-/m1/s1
InChIKeyLLFWOTOUVBQFRT-RFZPGFLSSA-N
MW213.19 g/mol
LogP-1.23
Rot. Bonds3

About trans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid (PubChem CID 50902538) has the molecular formula C5H8FNO5S and a molecular weight of 213.19 g/mol. Its IUPAC name is trans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid
PubChem CID50902538
Molecular FormulaC5H8FNO5S
Molecular Weight213.19 g/mol
Exact Mass213.01
IUPAC Nametrans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid
SMILESN[C@@]1(C(=O)O)C[C@@]1(F)CS(=O)(=O)O
InChIInChI=1S/C5H8FNO5S/c6-4(2-13(10,11)12)1-5(4,7)3(8)9/h1-2,7H2,(H,8,9)(H,10,11,12)/t4-,5-/m1/s1
InChIKeyLLFWOTOUVBQFRT-RFZPGFLSSA-N
XLogP-1.23
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-1.23
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 trans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid (CID 50902538) is trans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid is N[C@@]1(C(=O)O)C[C@@]1(F)CS(=O)(=O)O.
What is the InChIKey of trans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid?
The InChIKey is LLFWOTOUVBQFRT-RFZPGFLSSA-N. The full InChI is InChI=1S/C5H8FNO5S/c6-4(2-13(10,11)12)1-5(4,7)3(8)9/h1-2,7H2,(H,8,9)(H,10,11,12)/t4-,5-/m1/s1.
What are the key properties of trans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of -1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-amino-2-fluoro-2-(sulfomethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 50902538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).