3-(difluoromethylsulfonylamino)butanoic acid

C5H9F2NO4S — CID 43359122

IUPAC3-(difluoromethylsulfonylamino)butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)C(F)F
InChIInChI=1S/C5H9F2NO4S/c1-3(2-4(9)10)8-13(11,12)5(6)7/h3,5,8H,2H2,1H3,(H,9,10)
InChIKeyLZHOLCRRXDYPNJ-UHFFFAOYSA-N
MW217.19 g/mol
LogP-0.01
Rot. Bonds5

About 3-(difluoromethylsulfonylamino)butanoic acid

3-(difluoromethylsulfonylamino)butanoic acid (PubChem CID 43359122) has the molecular formula C5H9F2NO4S and a molecular weight of 217.19 g/mol. Its IUPAC name is 3-(difluoromethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-(difluoromethylsulfonylamino)butanoic acid
PubChem CID43359122
Molecular FormulaC5H9F2NO4S
Molecular Weight217.19 g/mol
Exact Mass217.02
IUPAC Name3-(difluoromethylsulfonylamino)butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)C(F)F
InChIInChI=1S/C5H9F2NO4S/c1-3(2-4(9)10)8-13(11,12)5(6)7/h3,5,8H,2H2,1H3,(H,9,10)
InChIKeyLZHOLCRRXDYPNJ-UHFFFAOYSA-N
XLogP-0.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfonylamino)butanoic acid?
The IUPAC name of 3-(difluoromethylsulfonylamino)butanoic acid (CID 43359122) is 3-(difluoromethylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-(difluoromethylsulfonylamino)butanoic acid?
The canonical SMILES for 3-(difluoromethylsulfonylamino)butanoic acid is CC(CC(=O)O)NS(=O)(=O)C(F)F.
What is the InChIKey of 3-(difluoromethylsulfonylamino)butanoic acid?
The InChIKey is LZHOLCRRXDYPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO4S/c1-3(2-4(9)10)8-13(11,12)5(6)7/h3,5,8H,2H2,1H3,(H,9,10).
What are the key properties of 3-(difluoromethylsulfonylamino)butanoic acid?
3-(difluoromethylsulfonylamino)butanoic acid has a molecular weight of 217.19 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfonylamino)butanoic acid is sourced from PubChem (CID 43359122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).