[4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate

C8H6BrF3O3S — CID 118593307

IUPAC[4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H6BrF3O3S/c1-16(13,14)15-5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3
InChIKeyUDFAXHILEMCQHA-UHFFFAOYSA-N
MW319.10 g/mol
LogP2.81
Rot. Bonds2

About [4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate

[4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate (PubChem CID 118593307) has the molecular formula C8H6BrF3O3S and a molecular weight of 319.10 g/mol. Its IUPAC name is [4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate
PubChem CID118593307
Molecular FormulaC8H6BrF3O3S
Molecular Weight319.10 g/mol
Exact Mass317.92
IUPAC Name[4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H6BrF3O3S/c1-16(13,14)15-5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3
InChIKeyUDFAXHILEMCQHA-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 52.81
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 [4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate?
The IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate (CID 118593307) is [4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate?
The canonical SMILES for [4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of [4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate?
The InChIKey is UDFAXHILEMCQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O3S/c1-16(13,14)15-5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3.
What are the key properties of [4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate?
[4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate has a molecular weight of 319.10 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(trifluoromethyl)phenyl] methanesulfonate is sourced from PubChem (CID 118593307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).