[2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate

C22H18F3NO8S — CID 15377940

IUPAC[2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(C(=O)N(C)c2cccc3cc4c(cc23)OCO4)c1OC
InChIInChI=1S/C22H18F3NO8S/c1-26(14-6-4-5-12-9-17-18(10-13(12)14)33-11-32-17)21(27)19-15(34-35(28,29)22(23,24)25)7-8-16(30-2)20(19)31-3/h4-10H,11H2,1-3H3
InChIKeyGUOUMJVBDNOQPY-UHFFFAOYSA-N
MW513.45 g/mol
LogP4.09
Rot. Bonds6

About [2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate

[2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate (PubChem CID 15377940) has the molecular formula C22H18F3NO8S and a molecular weight of 513.45 g/mol. Its IUPAC name is [2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate
PubChem CID15377940
Molecular FormulaC22H18F3NO8S
Molecular Weight513.45 g/mol
Exact Mass513.07
IUPAC Name[2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(C(=O)N(C)c2cccc3cc4c(cc23)OCO4)c1OC
InChIInChI=1S/C22H18F3NO8S/c1-26(14-6-4-5-12-9-17-18(10-13(12)14)33-11-32-17)21(27)19-15(34-35(28,29)22(23,24)25)7-8-16(30-2)20(19)31-3/h4-10H,11H2,1-3H3
InChIKeyGUOUMJVBDNOQPY-UHFFFAOYSA-N
XLogP4.09
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate (CID 15377940) is [2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate is COc1ccc(OS(=O)(=O)C(F)(F)F)c(C(=O)N(C)c2cccc3cc4c(cc23)OCO4)c1OC.
What is the InChIKey of [2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate?
The InChIKey is GUOUMJVBDNOQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO8S/c1-26(14-6-4-5-12-9-17-18(10-13(12)14)33-11-32-17)21(27)19-15(34-35(28,29)22(23,24)25)7-8-16(30-2)20(19)31-3/h4-10H,11H2,1-3H3.
What are the key properties of [2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate?
[2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate has a molecular weight of 513.45 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 15377940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).