[3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate

C16H12F6O8S2 — CID 10864133

IUPAC[3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
SMILESCOc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1c(OC)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H12F6O8S2/c1-27-9-5-3-7-11(29-31(23,24)15(17,18)19)13(9)14-10(28-2)6-4-8-12(14)30-32(25,26)16(20,21)22/h3-8H,1-2H3
InChIKeyMEEBHUGSLGQKSW-UHFFFAOYSA-N
MW510.39 g/mol
LogP3.83
Rot. Bonds7

About [3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate

[3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 10864133) has the molecular formula C16H12F6O8S2 and a molecular weight of 510.39 g/mol. Its IUPAC name is [3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
PubChem CID10864133
Molecular FormulaC16H12F6O8S2
Molecular Weight510.39 g/mol
Exact Mass509.99
IUPAC Name[3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
SMILESCOc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1c(OC)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H12F6O8S2/c1-27-9-5-3-7-11(29-31(23,24)15(17,18)19)13(9)14-10(28-2)6-4-8-12(14)30-32(25,26)16(20,21)22/h3-8H,1-2H3
InChIKeyMEEBHUGSLGQKSW-UHFFFAOYSA-N
XLogP3.83
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 53.83
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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Related Compounds

3,9,10,11-Tetramethoxy-5,7-dihydrodibenzo[c,e]oxepin-4-yl trifluoromethanesulfonate
CID 24959805
1,3,5-Trimethoxy-2-(2,4,6-trimethoxyphenyl)benzene
CID 5219341
2-[3-(2-Fluorophenyl)propyl]-1,3,5-trimethoxybenzene
CID 127043931
2-[3-(3-Fluorophenyl)propyl]-1,3,5-trimethoxybenzene
CID 127043932
2-[3-(2,5-Difluorophenyl)propyl]-1,3,5-trimethoxybenzene
CID 127044093
1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene
CID 24755399
2,2',4,4'-Tetramethoxy-1,1'-biphenyl
CID 266847
4-Biphenylyl(2,4,6-trimethoxyphenyl)iodonium Trifluoromethanesulfonate
CID 132274944
1-[(E)-1-(2,4-difluorophenyl)pent-1-en-3-yl]-2,4-dimethoxybenzene
CID 11544239
1-[(1E)-1-(2,4-difluorophenyl)penta-1,4-dien-3-yl]-2,4-dimethoxybenzene
CID 11709462
1,3,5-Trimethoxy-2-[1-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 145960063
Trifluoro-methanesulfonic acid (Z)-1-(4-methoxy-phenyl)-2-phenyl-2-trifluoromethanesulfonyloxy-vinyl ester
CID 13270841

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate (CID 10864133) is [3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate is COc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1c(OC)cccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is MEEBHUGSLGQKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O8S2/c1-27-9-5-3-7-11(29-31(23,24)15(17,18)19)13(9)14-10(28-2)6-4-8-12(14)30-32(25,26)16(20,21)22/h3-8H,1-2H3.
What are the key properties of [3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
[3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 510.39 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10864133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).