(2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid

C6H12FNO3S — CID 87925517

IUPAC(2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid
SMILESC[C@](F)(CS(=O)(=O)O)NC1CC1
InChIInChI=1S/C6H12FNO3S/c1-6(7,4-12(9,10)11)8-5-2-3-5/h5,8H,2-4H2,1H3,(H,9,10,11)/t6-/m1/s1
InChIKeyWFCQJJBEIZJPNA-ZCFIWIBFSA-N
MW197.23 g/mol
LogP0.31
Rot. Bonds4

About (2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid

(2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid (PubChem CID 87925517) has the molecular formula C6H12FNO3S and a molecular weight of 197.23 g/mol. Its IUPAC name is (2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid
PubChem CID87925517
Molecular FormulaC6H12FNO3S
Molecular Weight197.23 g/mol
Exact Mass197.05
IUPAC Name(2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid
SMILESC[C@](F)(CS(=O)(=O)O)NC1CC1
InChIInChI=1S/C6H12FNO3S/c1-6(7,4-12(9,10)11)8-5-2-3-5/h5,8H,2-4H2,1H3,(H,9,10,11)/t6-/m1/s1
InChIKeyWFCQJJBEIZJPNA-ZCFIWIBFSA-N
XLogP0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of (2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid (CID 87925517) is (2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for (2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid is C[C@](F)(CS(=O)(=O)O)NC1CC1.
What is the InChIKey of (2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid?
The InChIKey is WFCQJJBEIZJPNA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H12FNO3S/c1-6(7,4-12(9,10)11)8-5-2-3-5/h5,8H,2-4H2,1H3,(H,9,10,11)/t6-/m1/s1.
What are the key properties of (2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid?
(2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid has a molecular weight of 197.23 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 87925517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).