(3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate

C11H13F3O6S — CID 102621082

IUPAC(3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate
SMILESCOc1cc(COS(=O)(=O)C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C11H13F3O6S/c1-17-8-4-7(5-9(18-2)10(8)19-3)6-20-21(15,16)11(12,13)14/h4-5H,6H2,1-3H3
InChIKeyIWBUIECLFKCMBF-UHFFFAOYSA-N
MW330.28 g/mol
LogP2.08
Rot. Bonds6

About (3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate

(3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate (PubChem CID 102621082) has the molecular formula C11H13F3O6S and a molecular weight of 330.28 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate
PubChem CID102621082
Molecular FormulaC11H13F3O6S
Molecular Weight330.28 g/mol
Exact Mass330.04
IUPAC Name(3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate
SMILESCOc1cc(COS(=O)(=O)C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C11H13F3O6S/c1-17-8-4-7(5-9(18-2)10(8)19-3)6-20-21(15,16)11(12,13)14/h4-5H,6H2,1-3H3
InChIKeyIWBUIECLFKCMBF-UHFFFAOYSA-N
XLogP2.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate?
The IUPAC name of (3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate (CID 102621082) is (3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate is COc1cc(COS(=O)(=O)C(F)(F)F)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate?
The InChIKey is IWBUIECLFKCMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O6S/c1-17-8-4-7(5-9(18-2)10(8)19-3)6-20-21(15,16)11(12,13)14/h4-5H,6H2,1-3H3.
What are the key properties of (3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate?
(3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate has a molecular weight of 330.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 102621082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).