[difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite

C9H6F6OS — CID 145158442

IUPAC[difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite
SMILESOCc1cc(C(F)(F)F)cc(C(F)(F)SF)c1
InChIInChI=1S/C9H6F6OS/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)17-15/h1-3,16H,4H2
InChIKeyUYHOSPGBALNFBL-UHFFFAOYSA-N
MW276.20 g/mol
LogP3.86
Rot. Bonds3

About [difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite

[difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite (PubChem CID 145158442) has the molecular formula C9H6F6OS and a molecular weight of 276.20 g/mol. Its IUPAC name is [difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite.

Molecular Properties

Compound Name[difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite
PubChem CID145158442
Molecular FormulaC9H6F6OS
Molecular Weight276.20 g/mol
Exact Mass276.00
IUPAC Name[difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite
SMILESOCc1cc(C(F)(F)F)cc(C(F)(F)SF)c1
InChIInChI=1S/C9H6F6OS/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)17-15/h1-3,16H,4H2
InChIKeyUYHOSPGBALNFBL-UHFFFAOYSA-N
XLogP3.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite?
The IUPAC name of [difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite (CID 145158442) is [difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite.
What is the SMILES notation for [difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite?
The canonical SMILES for [difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite is OCc1cc(C(F)(F)F)cc(C(F)(F)SF)c1.
What is the InChIKey of [difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite?
The InChIKey is UYHOSPGBALNFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6OS/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)17-15/h1-3,16H,4H2.
What are the key properties of [difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite?
[difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite has a molecular weight of 276.20 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite is sourced from PubChem (CID 145158442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).