2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid

C9H6F13NO4S — CID 87481295

IUPAC2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F13NO4S/c1-23(2-3(24)25)28(26,27)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h2H2,1H3,(H,24,25)
InChIKeyYGKAWLSSJSOXNM-UHFFFAOYSA-N
MW471.19 g/mol
LogP3.03
Rot. Bonds8

About 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid

2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid (PubChem CID 87481295) has the molecular formula C9H6F13NO4S and a molecular weight of 471.19 g/mol. Its IUPAC name is 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid
PubChem CID87481295
Molecular FormulaC9H6F13NO4S
Molecular Weight471.19 g/mol
Exact Mass470.98
IUPAC Name2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F13NO4S/c1-23(2-3(24)25)28(26,27)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h2H2,1H3,(H,24,25)
InChIKeyYGKAWLSSJSOXNM-UHFFFAOYSA-N
XLogP3.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.19
LogP ≤ 53.03
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

2-(N-Methylperfluorooctanesulfonamido)acetic acid
CID 22286931
N-Ethyl-N-[(heptadecafluorooctyl)sulphonyl]glycine
CID 18134
potassium N-perfluorooctylsulfonyl-N-ethylglycinate
CID 23691014
Glycine, N-ethyl-N-[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfonyl]-
CID 105441
N-ethyl-N-((undecafluoropentyl)sulphonyl)glycine
CID 105443
Glycine, N-ethyl-N-((1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl)-
CID 105445
Glycine, N-ethyl-N-((1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)sulfonyl)-
CID 105456
Ammonium N-ethyl-N-[(heptadecafluorooctyl)sulphonyl]glycinate
CID 165058
Potassium N-[(heptadecafluorooctyl)sulphonyl]-N-propylglycinate
CID 23673599
glycine, n-ethyl-n-((nonafluorobutyl)sulfonyl)-, potassium salt
CID 23677337
Glycine, N-ethyl-N-[(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulfonyl]-, potassium salt (1:1)
CID 23677338
Glycine, N-ethyl-N-((1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl)-, potassium salt (1:1)
CID 23677339

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid (CID 87481295) is 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid is CN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid?
The InChIKey is YGKAWLSSJSOXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F13NO4S/c1-23(2-3(24)25)28(26,27)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h2H2,1H3,(H,24,25).
What are the key properties of 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid?
2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid has a molecular weight of 471.19 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid is sourced from PubChem (CID 87481295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).