[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C20H18F8NO7S2- — CID 58363887

IUPAC[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)c1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C20H18F8NO7S2/c1-3-11(2)12-4-5-14-9-15(7-6-13(14)8-12)36-16(30)10-35-17(18(21,22)23)19(24,25)37(31,32)29-38(33,34)20(26,27)28/h4-9,11,17H,3,10H2,1-2H3/q-1
InChIKeyJKJKQTRZRXBTAS-UHFFFAOYSA-N
MW600.48 g/mol
LogP5.35
Rot. Bonds10

About [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 58363887) has the molecular formula C20H18F8NO7S2- and a molecular weight of 600.48 g/mol. Its IUPAC name is [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID58363887
Molecular FormulaC20H18F8NO7S2-
Molecular Weight600.48 g/mol
Exact Mass600.04
IUPAC Name[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)c1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C20H18F8NO7S2/c1-3-11(2)12-4-5-14-9-15(7-6-13(14)8-12)36-16(30)10-35-17(18(21,22)23)19(24,25)37(31,32)29-38(33,34)20(26,27)28/h4-9,11,17H,3,10H2,1-2H3/q-1
InChIKeyJKJKQTRZRXBTAS-UHFFFAOYSA-N
XLogP5.35
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(+/-)-Methyl 2-(6-methoxy-2-naphthylmethoxy)-3,3,3-trifluoro-2-methylpropionate
CID 13384290
2,2,3,3,3-Pentafluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate
CID 57811028
2,2,3,3,3-Pentafluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate
CID 57811029
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate
CID 57811033
[6-[2-Oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 2,2-dimethylbutanoate
CID 57811037
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate
CID 57811045
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-(6-ethenylnaphthalen-2-yl)oxyacetate
CID 57811053
2,2,3,3,3-Pentafluoropropyl 2-[6-(2-methylbutan-2-yl)naphthalen-2-yl]oxyacetate
CID 57811089
[6-[2-Oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 2-methylbutanoate
CID 57811091
[6-[2-Oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 2-methylbutanoate
CID 57811097
2,2,3,3,3-Pentafluoropropyl 2-(5-butan-2-ylnaphthalen-1-yl)oxyacetate
CID 57811108
2,2,2-Trifluoroethyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate
CID 57945687

Frequently Asked Questions

What is the IUPAC name of [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 58363887) is [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CCC(C)c1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is JKJKQTRZRXBTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F8NO7S2/c1-3-11(2)12-4-5-14-9-15(7-6-13(14)8-12)36-16(30)10-35-17(18(21,22)23)19(24,25)37(31,32)29-38(33,34)20(26,27)28/h4-9,11,17H,3,10H2,1-2H3/q-1.
What are the key properties of [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 600.48 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 58363887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).