benzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate

C13H15FO4S — CID 178052704

IUPACbenzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1(CF)CCCS1(=O)=O
InChIInChI=1S/C13H15FO4S/c14-10-13(7-4-8-19(13,16)17)12(15)18-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyFALJMCFGKMLCDL-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.65
Rot. Bonds4

About benzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate

benzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate (PubChem CID 178052704) has the molecular formula C13H15FO4S and a molecular weight of 286.32 g/mol. Its IUPAC name is benzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate
PubChem CID178052704
Molecular FormulaC13H15FO4S
Molecular Weight286.32 g/mol
Exact Mass286.07
IUPAC Namebenzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1(CF)CCCS1(=O)=O
InChIInChI=1S/C13H15FO4S/c14-10-13(7-4-8-19(13,16)17)12(15)18-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyFALJMCFGKMLCDL-UHFFFAOYSA-N
XLogP1.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate?
The IUPAC name of benzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate (CID 178052704) is benzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate.
What is the SMILES notation for benzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate?
The canonical SMILES for benzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate is O=C(OCc1ccccc1)C1(CF)CCCS1(=O)=O.
What is the InChIKey of benzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate?
The InChIKey is FALJMCFGKMLCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4S/c14-10-13(7-4-8-19(13,16)17)12(15)18-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2.
What are the key properties of benzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate?
benzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate has a molecular weight of 286.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate is sourced from PubChem (CID 178052704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).