3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid

C7H10F5NO4S — CID 130374950

IUPAC3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)CF
InChIInChI=1S/C7H10F5NO4S/c1-13(3-2-5(14)15)18(16,17)7(11,12)6(9,10)4-8/h2-4H2,1H3,(H,14,15)
InChIKeyMOIZHMSAYMNNGU-UHFFFAOYSA-N
MW299.22 g/mol
LogP0.92
Rot. Bonds7

About 3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid

3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid (PubChem CID 130374950) has the molecular formula C7H10F5NO4S and a molecular weight of 299.22 g/mol. Its IUPAC name is 3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid
PubChem CID130374950
Molecular FormulaC7H10F5NO4S
Molecular Weight299.22 g/mol
Exact Mass299.03
IUPAC Name3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)CF
InChIInChI=1S/C7H10F5NO4S/c1-13(3-2-5(14)15)18(16,17)7(11,12)6(9,10)4-8/h2-4H2,1H3,(H,14,15)
InChIKeyMOIZHMSAYMNNGU-UHFFFAOYSA-N
XLogP0.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(Dimethylamino)propyl]-N-[(tridecafluorohexyl)sulfonyl]-beta-alanine
CID 11017145
N-[3-(Dimethylamino)propyl]-N-[(nonafluorobutyl)sulfonyl]-beta-alanine
CID 15251601
N-[3-(Dimethylamino)propyl]-N-[(undecafluoropentyl)sulfonyl]-beta-alanine
CID 138394392
qaPFSMn n=4
CID 138394451
N-(2-Carboxyethyl)-3-(N-(2-carboxyethyl)-perfluoropentylsulfonamido)-N,N-dimethylpropan-1-aminium
CID 138395137
3-[(2-Carboxyethyl)[(perfluorohexyl)sulfonyl]amino]-N,N,N-trimethyl-1-propanaminium
CID 139595650
N-(2-Carboxyethyl)-3-{ethyl[(undecafluoropentyl)sulfonyl]amino}-N,N-dimethyl-1-propanaminium
CID 139595873
N-(Perfluoropropanesulfonyl)-N-(3-dimethylaminopropyl)-3-aminopropanoic acid
CID 139595910
3-[(2-Carboxyethyl)[(perfluorobutyl)sulfonyl]amino]-N,N,N-trimethyl-1-propanaminium
CID 139596242
3-[(2-Carboxyethyl)[(perfluoropropyl)sulfonyl]amino]-N,N,N-trimethylpropanaminium
CID 139596882
3-[(2-Carboxyethyl)[(perfluoropentyl)sulfonyl]amino]-N,N,N-trimethyl-1-propanaminium
CID 139598009
qaPFSMn n=3
CID 139598293

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid (CID 130374950) is 3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)CF.
What is the InChIKey of 3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid?
The InChIKey is MOIZHMSAYMNNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F5NO4S/c1-13(3-2-5(14)15)18(16,17)7(11,12)6(9,10)4-8/h2-4H2,1H3,(H,14,15).
What are the key properties of 3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid?
3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid has a molecular weight of 299.22 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 130374950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).