(2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid

C6H12FNO3S — CID 58691865

IUPAC(2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](F)CNC1CC1
InChIInChI=1S/C6H12FNO3S/c7-5(4-12(9,10)11)3-8-6-1-2-6/h5-6,8H,1-4H2,(H,9,10,11)/t5-/m0/s1
InChIKeyFEXSKPCNKZKVQV-YFKPBYRVSA-N
MW197.23 g/mol
LogP-0.04
Rot. Bonds5

About (2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid

(2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid (PubChem CID 58691865) has the molecular formula C6H12FNO3S and a molecular weight of 197.23 g/mol. Its IUPAC name is (2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid
PubChem CID58691865
Molecular FormulaC6H12FNO3S
Molecular Weight197.23 g/mol
Exact Mass197.05
IUPAC Name(2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](F)CNC1CC1
InChIInChI=1S/C6H12FNO3S/c7-5(4-12(9,10)11)3-8-6-1-2-6/h5-6,8H,1-4H2,(H,9,10,11)/t5-/m0/s1
InChIKeyFEXSKPCNKZKVQV-YFKPBYRVSA-N
XLogP-0.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of (2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid (CID 58691865) is (2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for (2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for (2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid is O=S(=O)(O)C[C@@H](F)CNC1CC1.
What is the InChIKey of (2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid?
The InChIKey is FEXSKPCNKZKVQV-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12FNO3S/c7-5(4-12(9,10)11)3-8-6-1-2-6/h5-6,8H,1-4H2,(H,9,10,11)/t5-/m0/s1.
What are the key properties of (2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid?
(2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid has a molecular weight of 197.23 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).