2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid

C5H9F2NO5S — CID 81077508

IUPAC2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid
SMILESCOCC(NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C5H9F2NO5S/c1-13-2-3(4(9)10)8-14(11,12)5(6)7/h3,5,8H,2H2,1H3,(H,9,10)
InChIKeyYBGXZDPGBQKTJK-UHFFFAOYSA-N
MW233.19 g/mol
LogP-0.77
Rot. Bonds6

About 2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid

2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid (PubChem CID 81077508) has the molecular formula C5H9F2NO5S and a molecular weight of 233.19 g/mol. Its IUPAC name is 2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid
PubChem CID81077508
Molecular FormulaC5H9F2NO5S
Molecular Weight233.19 g/mol
Exact Mass233.02
IUPAC Name2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid
SMILESCOCC(NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C5H9F2NO5S/c1-13-2-3(4(9)10)8-14(11,12)5(6)7/h3,5,8H,2H2,1H3,(H,9,10)
InChIKeyYBGXZDPGBQKTJK-UHFFFAOYSA-N
XLogP-0.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid?
The IUPAC name of 2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid (CID 81077508) is 2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid is COCC(NS(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid?
The InChIKey is YBGXZDPGBQKTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO5S/c1-13-2-3(4(9)10)8-14(11,12)5(6)7/h3,5,8H,2H2,1H3,(H,9,10).
What are the key properties of 2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid?
2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid has a molecular weight of 233.19 g/mol, XLogP of -0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonylamino)-3-methoxypropanoic acid is sourced from PubChem (CID 81077508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).