[5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate

C16H19F3O5S — CID 135076776

IUPAC[5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
SMILESCOc1cc(CC2(C)CCC=C2OS(=O)(=O)C(F)(F)F)cc(OC)c1
InChIInChI=1S/C16H19F3O5S/c1-15(10-11-7-12(22-2)9-13(8-11)23-3)6-4-5-14(15)24-25(20,21)16(17,18)19/h5,7-9H,4,6,10H2,1-3H3
InChIKeySGUXOSJLGUIXOD-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.80
Rot. Bonds6

About [5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate

[5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate (PubChem CID 135076776) has the molecular formula C16H19F3O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is [5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
PubChem CID135076776
Molecular FormulaC16H19F3O5S
Molecular Weight380.38 g/mol
Exact Mass380.09
IUPAC Name[5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
SMILESCOc1cc(CC2(C)CCC=C2OS(=O)(=O)C(F)(F)F)cc(OC)c1
InChIInChI=1S/C16H19F3O5S/c1-15(10-11-7-12(22-2)9-13(8-11)23-3)6-4-5-14(15)24-25(20,21)16(17,18)19/h5,7-9H,4,6,10H2,1-3H3
InChIKeySGUXOSJLGUIXOD-UHFFFAOYSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.80
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

1,3-Dimethoxy-5-propylbenzene
CID 524887
[1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] methanesulfonate
CID 118712548
1-[2-(3,5-Dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
3,5-Dimethoxy-[(z)-10-heptadecenyl]benzene
CID 9999499
1,3-Dimethoxy-5-[(Z)-pentadec-10-enyl]benzene
CID 11100081
1,3-Dimethoxy-5-(3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-en-2-yl)benzene
CID 44563774
1-Heptadec-10-enyl-3,5-dimethoxybenzene
CID 85087989
1,3-Dimethoxy-5-pentylbenzene
CID 524886
2-Octene, 2-(3,5-dimethoxyphenyl)-3-methyl-
CID 3033132
(3,5-Dimethoxyphenyl)methanesulfonyl chloride
CID 72218706
1-(Difluoromethoxy)-3-methoxy-5-methylbenzene
CID 118268715
4-Biphenylyl(2,4,6-trimethoxyphenyl)iodonium Trifluoromethanesulfonate
CID 132274944

Frequently Asked Questions

What is the IUPAC name of [5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate (CID 135076776) is [5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate is COc1cc(CC2(C)CCC=C2OS(=O)(=O)C(F)(F)F)cc(OC)c1.
What is the InChIKey of [5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The InChIKey is SGUXOSJLGUIXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O5S/c1-15(10-11-7-12(22-2)9-13(8-11)23-3)6-4-5-14(15)24-25(20,21)16(17,18)19/h5,7-9H,4,6,10H2,1-3H3.
What are the key properties of [5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate?
[5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate has a molecular weight of 380.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,5-dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135076776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).