[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate

C15H10F6O4S — CID 118458343

IUPAC[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate
SMILESCCOc1ccc(-c2cccc(F)c2OS(=O)(=O)C(F)(F)F)c(F)c1F
InChIInChI=1S/C15H10F6O4S/c1-2-24-11-7-6-8(12(17)13(11)18)9-4-3-5-10(16)14(9)25-26(22,23)15(19,20)21/h3-7H,2H2,1H3
InChIKeyIFKGIODVRWKAIA-UHFFFAOYSA-N
MW400.30 g/mol
LogP4.40
Rot. Bonds5

About [2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate

[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate (PubChem CID 118458343) has the molecular formula C15H10F6O4S and a molecular weight of 400.30 g/mol. Its IUPAC name is [2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate
PubChem CID118458343
Molecular FormulaC15H10F6O4S
Molecular Weight400.30 g/mol
Exact Mass400.02
IUPAC Name[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate
SMILESCCOc1ccc(-c2cccc(F)c2OS(=O)(=O)C(F)(F)F)c(F)c1F
InChIInChI=1S/C15H10F6O4S/c1-2-24-11-7-6-8(12(17)13(11)18)9-4-3-5-10(16)14(9)25-26(22,23)15(19,20)21/h3-7H,2H2,1H3
InChIKeyIFKGIODVRWKAIA-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)-
CID 19103501
4-Ethoxy-2,3-difluoro-4'-propyl-1,1'-biphenyl
CID 68642346
4,4'-Diethoxybiphenyl
CID 617993
Magreth-19
CID 54592215
7-(4-Benzyloxy-phenyl)-heptane-1-sulfonic acid methyl ester
CID 25017611
1,3,3-Trimethylbicyclo(2.2.1)hept-2-yl 3-methylbutanoate
CID 222517
1-Butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 22184028
4a(2)-Butyl-4-ethoxy-2,3-difluoro-1,1a(2)-biphenyl
CID 60015136
Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-pentylcyclohexyl)-
CID 17884194
6-(4-Methoxyphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729379
6-(4-Propan-2-yloxyphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729380
6-[4-(Trifluoromethoxy)phenyl]-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729381

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate (CID 118458343) is [2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate is CCOc1ccc(-c2cccc(F)c2OS(=O)(=O)C(F)(F)F)c(F)c1F.
What is the InChIKey of [2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate?
The InChIKey is IFKGIODVRWKAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6O4S/c1-2-24-11-7-6-8(12(17)13(11)18)9-4-3-5-10(16)14(9)25-26(22,23)15(19,20)21/h3-7H,2H2,1H3.
What are the key properties of [2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate?
[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate has a molecular weight of 400.30 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 118458343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).