(3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate

C10H11F3O5S — CID 102621400

IUPAC(3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate
SMILESCOc1ccc(COS(=O)(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C10H11F3O5S/c1-16-8-4-3-7(5-9(8)17-2)6-18-19(14,15)10(11,12)13/h3-5H,6H2,1-2H3
InChIKeyHRFSYCBPRCBRMB-UHFFFAOYSA-N
MW300.25 g/mol
LogP2.07
Rot. Bonds5

About (3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate

(3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate (PubChem CID 102621400) has the molecular formula C10H11F3O5S and a molecular weight of 300.25 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate
PubChem CID102621400
Molecular FormulaC10H11F3O5S
Molecular Weight300.25 g/mol
Exact Mass300.03
IUPAC Name(3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate
SMILESCOc1ccc(COS(=O)(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C10H11F3O5S/c1-16-8-4-3-7(5-9(8)17-2)6-18-19(14,15)10(11,12)13/h3-5H,6H2,1-2H3
InChIKeyHRFSYCBPRCBRMB-UHFFFAOYSA-N
XLogP2.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate?
The IUPAC name of (3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate (CID 102621400) is (3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate is COc1ccc(COS(=O)(=O)C(F)(F)F)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate?
The InChIKey is HRFSYCBPRCBRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O5S/c1-16-8-4-3-7(5-9(8)17-2)6-18-19(14,15)10(11,12)13/h3-5H,6H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate?
(3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate has a molecular weight of 300.25 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 102621400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).