benzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate

C15H15F7O4S — CID 123191562

IUPACbenzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate
SMILESO=C(CCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C15H15F7O4S/c16-13(14(17,18)19,15(20,21)22)7-9-27(24,25)8-6-12(23)26-10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyBNZSOIIGWCSBHZ-UHFFFAOYSA-N
MW424.33 g/mol
LogP3.76
Rot. Bonds8

About benzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate

benzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate (PubChem CID 123191562) has the molecular formula C15H15F7O4S and a molecular weight of 424.33 g/mol. Its IUPAC name is benzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate
PubChem CID123191562
Molecular FormulaC15H15F7O4S
Molecular Weight424.33 g/mol
Exact Mass424.06
IUPAC Namebenzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate
SMILESO=C(CCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C15H15F7O4S/c16-13(14(17,18)19,15(20,21)22)7-9-27(24,25)8-6-12(23)26-10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyBNZSOIIGWCSBHZ-UHFFFAOYSA-N
XLogP3.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate?
The IUPAC name of benzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate (CID 123191562) is benzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate.
What is the SMILES notation for benzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate?
The canonical SMILES for benzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate is O=C(CCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate?
The InChIKey is BNZSOIIGWCSBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F7O4S/c16-13(14(17,18)19,15(20,21)22)7-9-27(24,25)8-6-12(23)26-10-11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of benzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate?
benzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate has a molecular weight of 424.33 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate is sourced from PubChem (CID 123191562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).