[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate

C25H22F9NO8S3 — CID 58364028

IUPAC[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
SMILESCCC(C)c1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C25H22F9NO8S3/c1-3-15(2)17-6-7-19-13-21(11-8-18(19)12-17)42-14-16-4-9-20(10-5-16)43-46(40,41)24(30,31)22(26,27)23(28,29)44(36,37)35-45(38,39)25(32,33)34/h4-13,15,35H,3,14H2,1-2H3
InChIKeySSTYDDRJNSXQBQ-UHFFFAOYSA-N
MW731.63 g/mol
LogP6.23
Rot. Bonds13

About [4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate

[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate (PubChem CID 58364028) has the molecular formula C25H22F9NO8S3 and a molecular weight of 731.63 g/mol. Its IUPAC name is [4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate.

Molecular Properties

Compound Name[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
PubChem CID58364028
Molecular FormulaC25H22F9NO8S3
Molecular Weight731.63 g/mol
Exact Mass731.04
IUPAC Name[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
SMILESCCC(C)c1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C25H22F9NO8S3/c1-3-15(2)17-6-7-19-13-21(11-8-18(19)12-17)42-14-16-4-9-20(10-5-16)43-46(40,41)24(30,31)22(26,27)23(28,29)44(36,37)35-45(38,39)25(32,33)34/h4-13,15,35H,3,14H2,1-2H3
InChIKeySSTYDDRJNSXQBQ-UHFFFAOYSA-N
XLogP6.23
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.63
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The IUPAC name of [4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate (CID 58364028) is [4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate.
What is the SMILES notation for [4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The canonical SMILES for [4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate is CCC(C)c1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of [4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The InChIKey is SSTYDDRJNSXQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F9NO8S3/c1-3-15(2)17-6-7-19-13-21(11-8-18(19)12-17)42-14-16-4-9-20(10-5-16)43-46(40,41)24(30,31)22(26,27)23(28,29)44(36,37)35-45(38,39)25(32,33)34/h4-13,15,35H,3,14H2,1-2H3.
What are the key properties of [4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate has a molecular weight of 731.63 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate is sourced from PubChem (CID 58364028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).