[2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate

C16H15F3O8S2 — CID 23538226

IUPAC[2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H15F3O8S2/c1-24-13-9-15(27-29(22,23)16(17,18)19)14(25-2)8-12(13)10-4-6-11(7-5-10)26-28(3,20)21/h4-9H,1-3H3
InChIKeyNFICUYSCNJTTFT-UHFFFAOYSA-N
MW456.42 g/mol
LogP2.94
Rot. Bonds7

About [2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate

[2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate (PubChem CID 23538226) has the molecular formula C16H15F3O8S2 and a molecular weight of 456.42 g/mol. Its IUPAC name is [2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate
PubChem CID23538226
Molecular FormulaC16H15F3O8S2
Molecular Weight456.42 g/mol
Exact Mass456.02
IUPAC Name[2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H15F3O8S2/c1-24-13-9-15(27-29(22,23)16(17,18)19)14(25-2)8-12(13)10-4-6-11(7-5-10)26-28(3,20)21/h4-9H,1-3H3
InChIKeyNFICUYSCNJTTFT-UHFFFAOYSA-N
XLogP2.94
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 52.94
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 [2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate (CID 23538226) is [2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is NFICUYSCNJTTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O8S2/c1-24-13-9-15(27-29(22,23)16(17,18)19)14(25-2)8-12(13)10-4-6-11(7-5-10)26-28(3,20)21/h4-9H,1-3H3.
What are the key properties of [2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate?
[2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 456.42 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 23538226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).