3-Methoxyphenyl trifluoromethanesulfonate

HCID 565633

Notes Reactions

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Basic information

CAS: 66107-33-3
Standard SMILES: COc1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIKey: OAMXTIOQCFCLRR-UHFFFAOYSA-N
Molecular formula: C8H7F3O4S
Average molar mass: 256.2 g/mol
Monoisotopic mass: 256.00171436

Names & identifiers

Preferred name: 3-Methoxyphenyl trifluoromethanesulfonate
IUPAC: (3-methoxyphenyl) trifluoromethanesulfonate

Names & synonyms

3-Methoxyphenyl trifluoromethanesulfonate66107-33-3DTXSID00340554RefChem:280527DTXCID20291635OAMXTIOQCFCLRR-UHFFFAOYSA-Nm-anisyl trifluoromethanesulfonateSCHEMBL451684HS-7512

Database identifiers

CAS: 66107-33-3
PubChem CID: 565633
DTXSID: DTXSID00340554
Nikkaji: J456.461H

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 61 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 319

Related reactions

3 records

New reaction record

HRID 243820As reactantuspto-grants-2014_02

HRID 1217962As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1665983As reactantuspto-grants-2011_10

Compound notes

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