[3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate

C9H8BrF3O3S — CID 18942164

IUPAC[3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C9H8BrF3O3S/c1-17(14,15)16-5-6-2-7(9(11,12)13)4-8(10)3-6/h2-4H,5H2,1H3
InChIKeyKTMANZZKCBODCD-UHFFFAOYSA-N
MW333.13 g/mol
LogP2.94
Rot. Bonds3

About [3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate

[3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate (PubChem CID 18942164) has the molecular formula C9H8BrF3O3S and a molecular weight of 333.13 g/mol. Its IUPAC name is [3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate
PubChem CID18942164
Molecular FormulaC9H8BrF3O3S
Molecular Weight333.13 g/mol
Exact Mass331.93
IUPAC Name[3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C9H8BrF3O3S/c1-17(14,15)16-5-6-2-7(9(11,12)13)4-8(10)3-6/h2-4H,5H2,1H3
InChIKeyKTMANZZKCBODCD-UHFFFAOYSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 52.94
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-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate?
The IUPAC name of [3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate (CID 18942164) is [3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate.
What is the SMILES notation for [3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate?
The canonical SMILES for [3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of [3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate?
The InChIKey is KTMANZZKCBODCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O3S/c1-17(14,15)16-5-6-2-7(9(11,12)13)4-8(10)3-6/h2-4H,5H2,1H3.
What are the key properties of [3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate?
[3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate has a molecular weight of 333.13 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(trifluoromethyl)phenyl]methyl methanesulfonate is sourced from PubChem (CID 18942164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).