4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid

C11H14F9NO4S — CID 131726672

IUPAC4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid
SMILESCCCN(CCCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F9NO4S/c1-2-5-21(6-3-4-7(22)23)26(24,25)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-6H2,1H3,(H,22,23)
InChIKeyMAPFSXTVNCJKEZ-UHFFFAOYSA-N
MW427.29 g/mol
LogP3.32
Rot. Bonds10

About 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid

4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid (PubChem CID 131726672) has the molecular formula C11H14F9NO4S and a molecular weight of 427.29 g/mol. Its IUPAC name is 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid
PubChem CID131726672
Molecular FormulaC11H14F9NO4S
Molecular Weight427.29 g/mol
Exact Mass427.05
IUPAC Name4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid
SMILESCCCN(CCCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F9NO4S/c1-2-5-21(6-3-4-7(22)23)26(24,25)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-6H2,1H3,(H,22,23)
InChIKeyMAPFSXTVNCJKEZ-UHFFFAOYSA-N
XLogP3.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.32
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

C4F9SO2N(C3H7)CH2CH2CH2Cook
CID 131726671
3-Carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
CID 87153880
2,2,3,3,4,4-Hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid
CID 123342681
C4F9SO2N(C3H7)CH2CH2CH2Cooch3
CID 131726673
4-[Difluoromethylsulfonyl(methyl)amino]butanoic acid
CID 43151883
4-[Methyl(trifluoromethylsulfonyl)amino]butanoic acid
CID 43172920
4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011516
4-[Propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
CID 60828457
4-[Difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829785
3-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951576

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid?
The IUPAC name of 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid (CID 131726672) is 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid.
What is the SMILES notation for 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid?
The canonical SMILES for 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid is CCCN(CCCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid?
The InChIKey is MAPFSXTVNCJKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F9NO4S/c1-2-5-21(6-3-4-7(22)23)26(24,25)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-6H2,1H3,(H,22,23).
What are the key properties of 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid?
4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid has a molecular weight of 427.29 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoic acid is sourced from PubChem (CID 131726672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).