(2S)-2-amino-1,1-difluoropentane-1-sulfonic acid

C5H11F2NO3S — CID 102237200

IUPAC(2S)-2-amino-1,1-difluoropentane-1-sulfonic acid
SMILESCCC[C@H](N)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H11F2NO3S/c1-2-3-4(8)5(6,7)12(9,10)11/h4H,2-3,8H2,1H3,(H,9,10,11)/t4-/m0/s1
InChIKeyUJLBTFISWQCCDF-BYPYZUCNSA-N
MW203.21 g/mol
LogP0.59
Rot. Bonds4

About (2S)-2-amino-1,1-difluoropentane-1-sulfonic acid

(2S)-2-amino-1,1-difluoropentane-1-sulfonic acid (PubChem CID 102237200) has the molecular formula C5H11F2NO3S and a molecular weight of 203.21 g/mol. Its IUPAC name is (2S)-2-amino-1,1-difluoropentane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-amino-1,1-difluoropentane-1-sulfonic acid
PubChem CID102237200
Molecular FormulaC5H11F2NO3S
Molecular Weight203.21 g/mol
Exact Mass203.04
IUPAC Name(2S)-2-amino-1,1-difluoropentane-1-sulfonic acid
SMILESCCC[C@H](N)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H11F2NO3S/c1-2-3-4(8)5(6,7)12(9,10)11/h4H,2-3,8H2,1H3,(H,9,10,11)/t4-/m0/s1
InChIKeyUJLBTFISWQCCDF-BYPYZUCNSA-N
XLogP0.59
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 50.59
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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Related Compounds

1,1,1-trifluoro-N-hexan-3-ylmethanesulfonamide
CID 166446328
(3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid
CID 11535964
(3R)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid
CID 11622750
3-Amino-1,1-difluoro-5-methylhexane-1-sulfonic acid
CID 11644315
Butan-1-amine;trifluoromethanesulfonic acid
CID 71816272
1,1,1-trifluoro-N-pentan-2-ylmethanesulfonamide
CID 87844438
1,1,2,2,2-pentafluoro-N-propan-2-ylethanesulfonamide
CID 129294807
N-butan-2-yl-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide
CID 129294808
1,1,2,2,3,3,4,4,4-nonafluoro-N-propan-2-ylbutane-1-sulfonamide
CID 129294813
1,1,2,2,3,3,3-heptafluoro-N-propan-2-ylpropane-1-sulfonamide
CID 129302366
2-Amino-1,1-difluoropropane-1-sulfonic acid
CID 141149026
Butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171926358

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1,1-difluoropentane-1-sulfonic acid?
The IUPAC name of (2S)-2-amino-1,1-difluoropentane-1-sulfonic acid (CID 102237200) is (2S)-2-amino-1,1-difluoropentane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-amino-1,1-difluoropentane-1-sulfonic acid?
The canonical SMILES for (2S)-2-amino-1,1-difluoropentane-1-sulfonic acid is CCC[C@H](N)C(F)(F)S(=O)(=O)O.
What is the InChIKey of (2S)-2-amino-1,1-difluoropentane-1-sulfonic acid?
The InChIKey is UJLBTFISWQCCDF-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H11F2NO3S/c1-2-3-4(8)5(6,7)12(9,10)11/h4H,2-3,8H2,1H3,(H,9,10,11)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-1,1-difluoropentane-1-sulfonic acid?
(2S)-2-amino-1,1-difluoropentane-1-sulfonic acid has a molecular weight of 203.21 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1,1-difluoropentane-1-sulfonic acid is sourced from PubChem (CID 102237200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).