[2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate

C8H3ClF6O3S — CID 59479282

IUPAC[2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(C(F)(F)F)c1Cl)C(F)(F)F
InChIInChI=1S/C8H3ClF6O3S/c9-6-4(7(10,11)12)2-1-3-5(6)18-19(16,17)8(13,14)15/h1-3H
InChIKeyGDOROWJEQVPIDN-UHFFFAOYSA-N
MW328.62 g/mol
LogP3.59
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate

[2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate (PubChem CID 59479282) has the molecular formula C8H3ClF6O3S and a molecular weight of 328.62 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate
PubChem CID59479282
Molecular FormulaC8H3ClF6O3S
Molecular Weight328.62 g/mol
Exact Mass327.94
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(C(F)(F)F)c1Cl)C(F)(F)F
InChIInChI=1S/C8H3ClF6O3S/c9-6-4(7(10,11)12)2-1-3-5(6)18-19(16,17)8(13,14)15/h1-3H
InChIKeyGDOROWJEQVPIDN-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.62
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate (CID 59479282) is [2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(C(F)(F)F)c1Cl)C(F)(F)F.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is GDOROWJEQVPIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF6O3S/c9-6-4(7(10,11)12)2-1-3-5(6)18-19(16,17)8(13,14)15/h1-3H.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
[2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 328.62 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 59479282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).