2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid

C8H6F9NO6S — CID 165363438

IUPAC2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F9NO6S/c9-5(10,7(13,14)15)6(11,12)8(16,17)25(23,24)18(1-3(19)20)2-4(21)22/h1-2H2,(H,19,20)(H,21,22)
InChIKeyPQKKESZYSLDJMD-UHFFFAOYSA-N
MW415.19 g/mol
LogP1.21
Rot. Bonds8

About 2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid

2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid (PubChem CID 165363438) has the molecular formula C8H6F9NO6S and a molecular weight of 415.19 g/mol. Its IUPAC name is 2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid
PubChem CID165363438
Molecular FormulaC8H6F9NO6S
Molecular Weight415.19 g/mol
Exact Mass414.98
IUPAC Name2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F9NO6S/c9-5(10,7(13,14)15)6(11,12)8(16,17)25(23,24)18(1-3(19)20)2-4(21)22/h1-2H2,(H,19,20)(H,21,22)
InChIKeyPQKKESZYSLDJMD-UHFFFAOYSA-N
XLogP1.21
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.19
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(1,1,2,2,2-pentafluoroethyl)amino]acetic acid
CID 18362320
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid
CID 18362311
carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl]-dimethylazanium
CID 163324272
3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
CID 163324006
2-[2,3,4,5,6-pentafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid
CID 18362325
3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 165364585
2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid
CID 18362326
chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate)
CID 22642335
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-trimethylazanium
CID 139595650
2-[2-methylpropyl(trifluoromethylsulfonyl)amino]acetic acid
CID 63066774
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium
CID 138394452
2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
CID 15936195

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid (CID 165363438) is 2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid is O=C(O)CN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid?
The InChIKey is PQKKESZYSLDJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F9NO6S/c9-5(10,7(13,14)15)6(11,12)8(16,17)25(23,24)18(1-3(19)20)2-4(21)22/h1-2H2,(H,19,20)(H,21,22).
What are the key properties of 2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid?
2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid has a molecular weight of 415.19 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid is sourced from PubChem (CID 165363438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).