[6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate

C23H25F3O5S — CID 135076706

IUPAC[6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCOc1ccccc1CC1(Cc2ccccc2OC)CCCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H25F3O5S/c1-29-19-11-5-3-9-17(19)15-22(16-18-10-4-6-12-20(18)30-2)14-8-7-13-21(22)31-32(27,28)23(24,25)26/h3-6,9-13H,7-8,14-16H2,1-2H3
InChIKeySSKARPILUPHMTB-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.41
Rot. Bonds8

About [6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate

[6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 135076706) has the molecular formula C23H25F3O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is [6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID135076706
Molecular FormulaC23H25F3O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Name[6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCOc1ccccc1CC1(Cc2ccccc2OC)CCCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H25F3O5S/c1-29-19-11-5-3-9-17(19)15-22(16-18-10-4-6-12-20(18)30-2)14-8-7-13-21(22)31-32(27,28)23(24,25)26/h3-6,9-13H,7-8,14-16H2,1-2H3
InChIKeySSKARPILUPHMTB-UHFFFAOYSA-N
XLogP5.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 135076854
ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
CID 14900173
ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
CID 135076707
[(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 177389704
methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
CID 101415145
2-[(2-methoxyphenyl)methylsulfonyl]phenol
CID 174818780
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
[2-(iodomethyl)phenyl] trifluoromethanesulfonate
CID 89393110
methyl 1-[(2-methoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 116929879
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
1-[(2-methoxyphenyl)methyl]-2,2-dimethylcyclohexan-1-ol
CID 79852943
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111

Frequently Asked Questions

What is the IUPAC name of [6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate (CID 135076706) is [6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate is COc1ccccc1CC1(Cc2ccccc2OC)CCCC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is SSKARPILUPHMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O5S/c1-29-19-11-5-3-9-17(19)15-22(16-18-10-4-6-12-20(18)30-2)14-8-7-13-21(22)31-32(27,28)23(24,25)26/h3-6,9-13H,7-8,14-16H2,1-2H3.
What are the key properties of [6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
[6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 470.51 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135076706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).