3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid

C11H10F13NO4S — CID 163324817

IUPAC3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F13NO4S/c12-6(13,2-4-30(28,29)25-3-1-5(26)27)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h25H,1-4H2,(H,26,27)
InChIKeyPFQMXWGWLBXTCF-UHFFFAOYSA-N
MW499.25 g/mol
LogP3.51
Rot. Bonds11

About 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid

3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid (PubChem CID 163324817) has the molecular formula C11H10F13NO4S and a molecular weight of 499.25 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid
PubChem CID163324817
Molecular FormulaC11H10F13NO4S
Molecular Weight499.25 g/mol
Exact Mass499.01
IUPAC Name3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F13NO4S/c12-6(13,2-4-30(28,29)25-3-1-5(26)27)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h25H,1-4H2,(H,26,27)
InChIKeyPFQMXWGWLBXTCF-UHFFFAOYSA-N
XLogP3.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.25
LogP ≤ 53.51
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

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid
CID 54479698
6:2 FTSAm-N-Me-N-PrA
CID 176514731
3-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexylsulfonylamino)propanoic acid
CID 57011944
3-(2-Propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 87782398
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
3-(1,1,2,2,3-Pentafluoropropylsulfonylamino)propanoic acid
CID 130374949
acetic acid;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 162307312
acetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide
CID 162338008
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctylsulfonylamino)acetic acid
CID 175522799
3-(3,3,3-Trifluoropropylsulfamoyl)propanoic acid
CID 63226429

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid?
The IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid (CID 163324817) is 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid is O=C(O)CCNS(=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-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid?
The InChIKey is PFQMXWGWLBXTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F13NO4S/c12-6(13,2-4-30(28,29)25-3-1-5(26)27)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h25H,1-4H2,(H,26,27).
What are the key properties of 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid?
3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid has a molecular weight of 499.25 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propanoic acid is sourced from PubChem (CID 163324817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).