2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid

C6H6F7NO4S — CID 139596858

IUPAC2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F7NO4S/c1-14(2-3(15)16)19(17,18)6(12,13)4(7,8)5(9,10)11/h2H2,1H3,(H,15,16)
InChIKeyQXQNEIFHTSUFRH-UHFFFAOYSA-N
MW321.17 g/mol
LogP1.12
Rot. Bonds5

About 2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid

2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid (PubChem CID 139596858) has the molecular formula C6H6F7NO4S and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid
PubChem CID139596858
Molecular FormulaC6H6F7NO4S
Molecular Weight321.17 g/mol
Exact Mass320.99
IUPAC Name2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F7NO4S/c1-14(2-3(15)16)19(17,18)6(12,13)4(7,8)5(9,10)11/h2H2,1H3,(H,15,16)
InChIKeyQXQNEIFHTSUFRH-UHFFFAOYSA-N
XLogP1.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 51.12
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
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
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
EtFDSAA
CID 22286930
N-Methyl-N-((perfluorobutyl)sulfonyl)glycine
CID 22286935
MeFHxSAA
CID 87481295

Frequently Asked Questions

What is the IUPAC name of 2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid?
The IUPAC name of 2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid (CID 139596858) is 2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid.
What is the SMILES notation for 2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid?
The canonical SMILES for 2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid is CN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid?
The InChIKey is QXQNEIFHTSUFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F7NO4S/c1-14(2-3(15)16)19(17,18)6(12,13)4(7,8)5(9,10)11/h2H2,1H3,(H,15,16).
What are the key properties of 2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid?
2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid has a molecular weight of 321.17 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]acetic acid is sourced from PubChem (CID 139596858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).