(6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate

C20H19F8NO7S2 — CID 58363888

IUPAC(6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate
SMILESCCC(C)c1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C20H19F8NO7S2/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/h4-9,11,17,29H,3,10H2,1-2H3
InChIKeyDNZWCMXMNAYYNJ-UHFFFAOYSA-N
MW601.49 g/mol
LogP4.57
Rot. Bonds10

About (6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate

(6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate (PubChem CID 58363888) has the molecular formula C20H19F8NO7S2 and a molecular weight of 601.49 g/mol. Its IUPAC name is (6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate.

Molecular Properties

Compound Name(6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate
PubChem CID58363888
Molecular FormulaC20H19F8NO7S2
Molecular Weight601.49 g/mol
Exact Mass601.05
IUPAC Name(6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate
SMILESCCC(C)c1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C20H19F8NO7S2/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/h4-9,11,17,29H,3,10H2,1-2H3
InChIKeyDNZWCMXMNAYYNJ-UHFFFAOYSA-N
XLogP4.57
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate?
The IUPAC name of (6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate (CID 58363888) is (6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate.
What is the SMILES notation for (6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate?
The canonical SMILES for (6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate is CCC(C)c1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of (6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate?
The InChIKey is DNZWCMXMNAYYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F8NO7S2/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/h4-9,11,17,29H,3,10H2,1-2H3.
What are the key properties of (6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate?
(6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate has a molecular weight of 601.49 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate is sourced from PubChem (CID 58363888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).