benzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate

C17H12F6O4S — CID 12038334

IUPACbenzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate
SMILESO=C(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C17H12F6O4S/c18-16(19,20)12-6-13(17(21,22)23)8-14(7-12)28(25,26)10-15(24)27-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyHWGHJCPNEQSHMX-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.24
Rot. Bonds5

About benzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate

benzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate (PubChem CID 12038334) has the molecular formula C17H12F6O4S and a molecular weight of 426.33 g/mol. Its IUPAC name is benzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate.

Molecular Properties

Compound Namebenzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate
PubChem CID12038334
Molecular FormulaC17H12F6O4S
Molecular Weight426.33 g/mol
Exact Mass426.04
IUPAC Namebenzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate
SMILESO=C(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C17H12F6O4S/c18-16(19,20)12-6-13(17(21,22)23)8-14(7-12)28(25,26)10-15(24)27-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyHWGHJCPNEQSHMX-UHFFFAOYSA-N
XLogP4.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate?
The IUPAC name of benzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate (CID 12038334) is benzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate.
What is the SMILES notation for benzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate?
The canonical SMILES for benzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate is O=C(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate?
The InChIKey is HWGHJCPNEQSHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O4S/c18-16(19,20)12-6-13(17(21,22)23)8-14(7-12)28(25,26)10-15(24)27-9-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of benzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate?
benzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate has a molecular weight of 426.33 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate is sourced from PubChem (CID 12038334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).