3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid

C11H6F17NO4S — CID 54479698

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F17NO4S/c12-4(13,6(16,17)8(20,21)10(24,25)26)5(14,15)7(18,19)9(22,23)11(27,28)34(32,33)29-2-1-3(30)31/h29H,1-2H2,(H,30,31)
InChIKeyXODISSAMZUDOQA-UHFFFAOYSA-N
MW571.20 g/mol
LogP4.35
Rot. Bonds11

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid (PubChem CID 54479698) has the molecular formula C11H6F17NO4S and a molecular weight of 571.20 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid
PubChem CID54479698
Molecular FormulaC11H6F17NO4S
Molecular Weight571.20 g/mol
Exact Mass570.97
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F17NO4S/c12-4(13,6(16,17)8(20,21)10(24,25)26)5(14,15)7(18,19)9(22,23)11(27,28)34(32,33)29-2-1-3(30)31/h29H,1-2H2,(H,30,31)
InChIKeyXODISSAMZUDOQA-UHFFFAOYSA-N
XLogP4.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.20
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10507011
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CID 163324817
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CID 21267714
Perfluorononane sulfonamido acetic acid
CID 163324089
Perfluoroundecane sulfonamido acetic acid
CID 163324090
Perfluorododecane sulfonamido acetic acid
CID 163324091
Perfluorotridecane sulfonamido acetic acid
CID 163324092
Perfluorotetradacane sulfonamido acetic acid
CID 163324093
3-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexylsulfonylamino)propanoic acid
CID 57011944
3-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)propanoic acid
CID 129294837
3-(1,1,2,2,2-Pentafluoroethylsulfonylamino)propanoic acid
CID 129294842
3-(1,1,2,2,3,3,3-Heptafluoropropylsulfonylamino)propanoic acid
CID 129294848

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid (CID 54479698) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid is O=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid?
The InChIKey is XODISSAMZUDOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F17NO4S/c12-4(13,6(16,17)8(20,21)10(24,25)26)5(14,15)7(18,19)9(22,23)11(27,28)34(32,33)29-2-1-3(30)31/h29H,1-2H2,(H,30,31).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid has a molecular weight of 571.20 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid is sourced from PubChem (CID 54479698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).