4-(difluoromethylsulfonylamino)butanoic acid

C5H9F2NO4S — CID 28606633

IUPAC4-(difluoromethylsulfonylamino)butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)C(F)F
InChIInChI=1S/C5H9F2NO4S/c6-5(7)13(11,12)8-3-1-2-4(9)10/h5,8H,1-3H2,(H,9,10)
InChIKeySYMBHIYQSKFRBT-UHFFFAOYSA-N
MW217.19 g/mol
LogP-0.01
Rot. Bonds6

About 4-(difluoromethylsulfonylamino)butanoic acid

4-(difluoromethylsulfonylamino)butanoic acid (PubChem CID 28606633) has the molecular formula C5H9F2NO4S and a molecular weight of 217.19 g/mol. Its IUPAC name is 4-(difluoromethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(difluoromethylsulfonylamino)butanoic acid
PubChem CID28606633
Molecular FormulaC5H9F2NO4S
Molecular Weight217.19 g/mol
Exact Mass217.02
IUPAC Name4-(difluoromethylsulfonylamino)butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)C(F)F
InChIInChI=1S/C5H9F2NO4S/c6-5(7)13(11,12)8-3-1-2-4(9)10/h5,8H,1-3H2,(H,9,10)
InChIKeySYMBHIYQSKFRBT-UHFFFAOYSA-N
XLogP-0.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

4-[(Methylsulfonyl)amino]butanoic acid
CID 7446982
4-(Trifluoromethylsulfonylamino)butanoic acid
CID 21886430
4-Trifluoromethanesulfonylamino-butyric acid methyl ester
CID 86601182
2,2,2-Trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid
CID 87783255
4-(Trifluoromethylsulfonyloxyamino)butanoic acid
CID 118203266
N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid
CID 118512625
4-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 120605755
4-(Methanesulfonamido)butanamide;2,2,2-trifluoroacetic acid
CID 145859438
2,2-Dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 175243592
4-(2,2,2-Trifluoroethylsulfamoyl)butanoic acid
CID 28774230
4-(3,3,3-Trifluoropropylsulfamoyl)butanoic acid
CID 63226428
5-(Difluoromethylsulfonylamino)pentanoic acid
CID 64061116

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonylamino)butanoic acid?
The IUPAC name of 4-(difluoromethylsulfonylamino)butanoic acid (CID 28606633) is 4-(difluoromethylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-(difluoromethylsulfonylamino)butanoic acid?
The canonical SMILES for 4-(difluoromethylsulfonylamino)butanoic acid is O=C(O)CCCNS(=O)(=O)C(F)F.
What is the InChIKey of 4-(difluoromethylsulfonylamino)butanoic acid?
The InChIKey is SYMBHIYQSKFRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO4S/c6-5(7)13(11,12)8-3-1-2-4(9)10/h5,8H,1-3H2,(H,9,10).
What are the key properties of 4-(difluoromethylsulfonylamino)butanoic acid?
4-(difluoromethylsulfonylamino)butanoic acid has a molecular weight of 217.19 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonylamino)butanoic acid is sourced from PubChem (CID 28606633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).