[4-(trifluoromethyl)phenyl]methyl methanesulfonate

C9H9F3O3S — CID 5314284

IUPAC[4-(trifluoromethyl)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H9F3O3S/c1-16(13,14)15-6-7-2-4-8(5-3-7)9(10,11)12/h2-5H,6H2,1H3
InChIKeyBXKFFGAJFHGTBU-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.18
Rot. Bonds3

About [4-(trifluoromethyl)phenyl]methyl methanesulfonate

[4-(trifluoromethyl)phenyl]methyl methanesulfonate (PubChem CID 5314284) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl methanesulfonate
PubChem CID5314284
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name[4-(trifluoromethyl)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H9F3O3S/c1-16(13,14)15-6-7-2-4-8(5-3-7)9(10,11)12/h2-5H,6H2,1H3
InChIKeyBXKFFGAJFHGTBU-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.18
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-(trifluoromethyl)phenyl]methyl methanesulfonate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl methanesulfonate (CID 5314284) is [4-(trifluoromethyl)phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl methanesulfonate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl methanesulfonate?
The InChIKey is BXKFFGAJFHGTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c1-16(13,14)15-6-7-2-4-8(5-3-7)9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl methanesulfonate?
[4-(trifluoromethyl)phenyl]methyl methanesulfonate has a molecular weight of 254.23 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl methanesulfonate is sourced from PubChem (CID 5314284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).