[(2S)-2-amino-4,4-difluorobutyl] methanesulfonate

C5H11F2NO3S — CID 129192955

IUPAC[(2S)-2-amino-4,4-difluorobutyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](N)CC(F)F
InChIInChI=1S/C5H11F2NO3S/c1-12(9,10)11-3-4(8)2-5(6)7/h4-5H,2-3,8H2,1H3/t4-/m0/s1
InChIKeyDKYCXZIPXOPJHA-BYPYZUCNSA-N
MW203.21 g/mol
LogP-0.05
Rot. Bonds5

About [(2S)-2-amino-4,4-difluorobutyl] methanesulfonate

[(2S)-2-amino-4,4-difluorobutyl] methanesulfonate (PubChem CID 129192955) has the molecular formula C5H11F2NO3S and a molecular weight of 203.21 g/mol. Its IUPAC name is [(2S)-2-amino-4,4-difluorobutyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-amino-4,4-difluorobutyl] methanesulfonate
PubChem CID129192955
Molecular FormulaC5H11F2NO3S
Molecular Weight203.21 g/mol
Exact Mass203.04
IUPAC Name[(2S)-2-amino-4,4-difluorobutyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](N)CC(F)F
InChIInChI=1S/C5H11F2NO3S/c1-12(9,10)11-3-4(8)2-5(6)7/h4-5H,2-3,8H2,1H3/t4-/m0/s1
InChIKeyDKYCXZIPXOPJHA-BYPYZUCNSA-N
XLogP-0.05
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-4,4-difluorobutyl] methanesulfonate?
The IUPAC name of [(2S)-2-amino-4,4-difluorobutyl] methanesulfonate (CID 129192955) is [(2S)-2-amino-4,4-difluorobutyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-amino-4,4-difluorobutyl] methanesulfonate?
The canonical SMILES for [(2S)-2-amino-4,4-difluorobutyl] methanesulfonate is CS(=O)(=O)OC[C@@H](N)CC(F)F.
What is the InChIKey of [(2S)-2-amino-4,4-difluorobutyl] methanesulfonate?
The InChIKey is DKYCXZIPXOPJHA-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H11F2NO3S/c1-12(9,10)11-3-4(8)2-5(6)7/h4-5H,2-3,8H2,1H3/t4-/m0/s1.
What are the key properties of [(2S)-2-amino-4,4-difluorobutyl] methanesulfonate?
[(2S)-2-amino-4,4-difluorobutyl] methanesulfonate has a molecular weight of 203.21 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-4,4-difluorobutyl] methanesulfonate is sourced from PubChem (CID 129192955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).