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

C10H12F9NO4S — CID 86068659

IUPAC2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid
SMILESCCCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F9NO4S/c1-2-3-4-20(5-6(21)22)25(23,24)10(18,19)8(13,14)7(11,12)9(15,16)17/h2-5H2,1H3,(H,21,22)
InChIKeyTVTJZXMSCKBVKL-UHFFFAOYSA-N
MW413.26 g/mol
LogP2.93
Rot. Bonds9

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

2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid (PubChem CID 86068659) has the molecular formula C10H12F9NO4S and a molecular weight of 413.26 g/mol. Its IUPAC name is 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid
PubChem CID86068659
Molecular FormulaC10H12F9NO4S
Molecular Weight413.26 g/mol
Exact Mass413.03
IUPAC Name2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid
SMILESCCCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F9NO4S/c1-2-3-4-20(5-6(21)22)25(23,24)10(18,19)8(13,14)7(11,12)9(15,16)17/h2-5H2,1H3,(H,21,22)
InChIKeyTVTJZXMSCKBVKL-UHFFFAOYSA-N
XLogP2.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 52.93
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
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
EtFDSAA
CID 22286930
N-Methyl-N-((perfluorobutyl)sulfonyl)glycine
CID 22286935
MeFHxSAA
CID 87481295

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid (CID 86068659) is 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid is CCCCN(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-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid?
The InChIKey is TVTJZXMSCKBVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F9NO4S/c1-2-3-4-20(5-6(21)22)25(23,24)10(18,19)8(13,14)7(11,12)9(15,16)17/h2-5H2,1H3,(H,21,22).
What are the key properties of 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid?
2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid has a molecular weight of 413.26 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid is sourced from PubChem (CID 86068659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).