3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid

C12H12F13NO4S — CID 176514731

IUPAC3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F13NO4S/c1-26(4-2-6(27)28)31(29,30)5-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3,(H,27,28)
InChIKeyKYFUWFCEYKEQNS-UHFFFAOYSA-N
MW513.27 g/mol
LogP3.85
Rot. Bonds11

About 3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid

3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid (PubChem CID 176514731) has the molecular formula C12H12F13NO4S and a molecular weight of 513.27 g/mol. Its IUPAC name is 3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid
PubChem CID176514731
Molecular FormulaC12H12F13NO4S
Molecular Weight513.27 g/mol
Exact Mass513.03
IUPAC Name3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F13NO4S/c1-26(4-2-6(27)28)31(29,30)5-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3,(H,27,28)
InChIKeyKYFUWFCEYKEQNS-UHFFFAOYSA-N
XLogP3.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.27
LogP ≤ 53.85
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

1-propanaminium, n-(2-carboxyethyl)-n,n-dimethyl-3-(methyl((3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfonyl)amino)-, inner salt
CID 3034769
3-(2-(Perfluorohexyl)ethylsulfonylamino)propanoic acid
CID 163324817
N-[3-(Dimethylamino)propyl]-N-[(pentadecafluoroheptyl)sulfonyl]-beta-alanine
CID 138394389
N-[3-(Dimethylamino)propyl]-N-[(heptadecafluorooctyl)sulfonyl]-beta-alanine
CID 138394391
N-(2-Carboxyethyl)-N,N-dimethyl-3-[methyl[(perfluorohexyl)ethylsulfonyl]amino]-1-propanaminium
CID 105241
C8F17SO2N(C2H5)CH2CH2CO2H
CID 92036866
3-[Methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid
CID 130374950
(2-Carboxyethyl)dimethyl-3-[methyl[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulphonyl]amino]propylammonium hydroxide
CID 21150977
3-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951739
3-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60952154
2-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 61458085
2-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 61458199

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid (CID 176514731) is 3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid?
The InChIKey is KYFUWFCEYKEQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F13NO4S/c1-26(4-2-6(27)28)31(29,30)5-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3,(H,27,28).
What are the key properties of 3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid?
3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid has a molecular weight of 513.27 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 176514731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).