[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate

C8H3F7O3S — CID 13214359

IUPAC[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C8H3F7O3S/c1-19(16,17)18-7-5(11)3(9)2(8(13,14)15)4(10)6(7)12/h1H3
InChIKeyTUHQZKNOCOZLQF-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.60
Rot. Bonds2

About [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate

[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate (PubChem CID 13214359) has the molecular formula C8H3F7O3S and a molecular weight of 312.16 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate
PubChem CID13214359
Molecular FormulaC8H3F7O3S
Molecular Weight312.16 g/mol
Exact Mass311.97
IUPAC Name[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C8H3F7O3S/c1-19(16,17)18-7-5(11)3(9)2(8(13,14)15)4(10)6(7)12/h1H3
InChIKeyTUHQZKNOCOZLQF-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate (CID 13214359) is [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate?
The InChIKey is TUHQZKNOCOZLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F7O3S/c1-19(16,17)18-7-5(11)3(9)2(8(13,14)15)4(10)6(7)12/h1H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate?
[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate has a molecular weight of 312.16 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] methanesulfonate is sourced from PubChem (CID 13214359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).