[2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate

C18H21F3O4S — CID 10408056

IUPAC[2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(CCC2=C(C)CCC=C2C)c1
InChIInChI=1S/C18H21F3O4S/c1-12-5-4-6-13(2)16(12)9-7-14-11-15(24-3)8-10-17(14)25-26(22,23)18(19,20)21/h5,8,10-11H,4,6-7,9H2,1-3H3
InChIKeyLGIMBDQFGWJDDJ-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.91
Rot. Bonds6

About [2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate

[2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 10408056) has the molecular formula C18H21F3O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate
PubChem CID10408056
Molecular FormulaC18H21F3O4S
Molecular Weight390.42 g/mol
Exact Mass390.11
IUPAC Name[2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(CCC2=C(C)CCC=C2C)c1
InChIInChI=1S/C18H21F3O4S/c1-12-5-4-6-13(2)16(12)9-7-14-11-15(24-3)8-10-17(14)25-26(22,23)18(19,20)21/h5,8,10-11H,4,6-7,9H2,1-3H3
InChIKeyLGIMBDQFGWJDDJ-UHFFFAOYSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.91
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

2,5-Dimethoxytoluene
CID 90552
2-tert-Butyl-1,4-dimethoxybenzene
CID 88792
Benzene, 1,4-dimethoxy-2-(2-propenyl)-
CID 92534
4-Methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
CID 71543609
6-Methoxy-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118737278
2-[(E)-2-(4-fluorophenyl)ethenyl]-1,4-dimethoxybenzene
CID 134138511
1,4-Dimethoxy-2-methyl-5-(prop-1-en-2-yl)benzene
CID 14485987
2-Ethyl-1,4-dimethoxybenzene
CID 592140
2,5-Dimethoxystilbene
CID 6183584
[4-Methoxy-2-(2-methylpropyl)phenyl] sulfamate
CID 24761690
Benzene, 2-ethenyl-1,4-dimethoxy-
CID 11629652
1,4-dimethoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 22136851

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate (CID 10408056) is [2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate is COc1ccc(OS(=O)(=O)C(F)(F)F)c(CCC2=C(C)CCC=C2C)c1.
What is the InChIKey of [2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is LGIMBDQFGWJDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O4S/c1-12-5-4-6-13(2)16(12)9-7-14-11-15(24-3)8-10-17(14)25-26(22,23)18(19,20)21/h5,8,10-11H,4,6-7,9H2,1-3H3.
What are the key properties of [2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate?
[2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 390.42 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10408056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).