ethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate

C12H16F9NO4S — CID 131726677

IUPACethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate
SMILESCCCCN(CC(=O)OCC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F9NO4S/c1-3-5-6-22(7-8(23)26-4-2)27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-7H2,1-2H3
InChIKeyYHVRGGIASYAEEK-UHFFFAOYSA-N
MW441.31 g/mol
LogP3.41
Rot. Bonds10

About ethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate

ethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate (PubChem CID 131726677) has the molecular formula C12H16F9NO4S and a molecular weight of 441.31 g/mol. Its IUPAC name is ethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate
PubChem CID131726677
Molecular FormulaC12H16F9NO4S
Molecular Weight441.31 g/mol
Exact Mass441.07
IUPAC Nameethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate
SMILESCCCCN(CC(=O)OCC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F9NO4S/c1-3-5-6-22(7-8(23)26-4-2)27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-7H2,1-2H3
InChIKeyYHVRGGIASYAEEK-UHFFFAOYSA-N
XLogP3.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate?
The IUPAC name of ethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate (CID 131726677) is ethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate?
The canonical SMILES for ethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate is CCCCN(CC(=O)OCC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate?
The InChIKey is YHVRGGIASYAEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F9NO4S/c1-3-5-6-22(7-8(23)26-4-2)27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-7H2,1-2H3.
What are the key properties of ethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate?
ethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate has a molecular weight of 441.31 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[butyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate is sourced from PubChem (CID 131726677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).