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

C15H14F9NO4S — CID 86221899

IUPACethyl 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F9NO4S/c1-2-29-11(26)9-25(8-10-6-4-3-5-7-10)30(27,28)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-7H,2,8-9H2,1H3
InChIKeyGRFYAFDHFPVHGT-UHFFFAOYSA-N
MW475.33 g/mol
LogP3.81
Rot. Bonds9

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

ethyl 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate (PubChem CID 86221899) has the molecular formula C15H14F9NO4S and a molecular weight of 475.33 g/mol. Its IUPAC name is ethyl 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate
PubChem CID86221899
Molecular FormulaC15H14F9NO4S
Molecular Weight475.33 g/mol
Exact Mass475.05
IUPAC Nameethyl 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F9NO4S/c1-2-29-11(26)9-25(8-10-6-4-3-5-7-10)30(27,28)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-7H,2,8-9H2,1H3
InChIKeyGRFYAFDHFPVHGT-UHFFFAOYSA-N
XLogP3.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 53.81
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-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate?
The IUPAC name of ethyl 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate (CID 86221899) is ethyl 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate?
The canonical SMILES for ethyl 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate is CCOC(=O)CN(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate?
The InChIKey is GRFYAFDHFPVHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F9NO4S/c1-2-29-11(26)9-25(8-10-6-4-3-5-7-10)30(27,28)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate?
ethyl 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate has a molecular weight of 475.33 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetate is sourced from PubChem (CID 86221899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).