[3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate

C8H5F5O3S — CID 118593235

IUPAC[3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C8H5F5O3S/c1-17(14,15)16-4-2-5(9)7(6(10)3-4)8(11,12)13/h2-3H,1H3
InChIKeyWQGLBEWBTWJBKT-UHFFFAOYSA-N
MW276.18 g/mol
LogP2.32
Rot. Bonds2

About [3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate

[3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate (PubChem CID 118593235) has the molecular formula C8H5F5O3S and a molecular weight of 276.18 g/mol. Its IUPAC name is [3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate
PubChem CID118593235
Molecular FormulaC8H5F5O3S
Molecular Weight276.18 g/mol
Exact Mass275.99
IUPAC Name[3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C8H5F5O3S/c1-17(14,15)16-4-2-5(9)7(6(10)3-4)8(11,12)13/h2-3H,1H3
InChIKeyWQGLBEWBTWJBKT-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate?
The IUPAC name of [3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate (CID 118593235) is [3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate.
What is the SMILES notation for [3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate?
The canonical SMILES for [3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1cc(F)c(C(F)(F)F)c(F)c1.
What is the InChIKey of [3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate?
The InChIKey is WQGLBEWBTWJBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F5O3S/c1-17(14,15)16-4-2-5(9)7(6(10)3-4)8(11,12)13/h2-3H,1H3.
What are the key properties of [3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate?
[3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate has a molecular weight of 276.18 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(trifluoromethyl)phenyl] methanesulfonate is sourced from PubChem (CID 118593235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).