[(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate

C14H15F3O4S — CID 66557221

IUPAC[(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate
SMILESC/C1=C/CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2OCC1
InChIInChI=1S/C14H15F3O4S/c1-10-3-2-4-11-9-12(5-6-13(11)20-8-7-10)21-22(18,19)14(15,16)17/h3,5-6,9H,2,4,7-8H2,1H3/b10-3-
InChIKeyCPAISEPLCAXBAN-KMKOMSMNSA-N
MW336.33 g/mol
LogP3.58
Rot. Bonds2

About [(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate

[(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate (PubChem CID 66557221) has the molecular formula C14H15F3O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is [(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate
PubChem CID66557221
Molecular FormulaC14H15F3O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Name[(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate
SMILESC/C1=C/CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2OCC1
InChIInChI=1S/C14H15F3O4S/c1-10-3-2-4-11-9-12(5-6-13(11)20-8-7-10)21-22(18,19)14(15,16)17/h3,5-6,9H,2,4,7-8H2,1H3/b10-3-
InChIKeyCPAISEPLCAXBAN-KMKOMSMNSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzene, 1,4-dimethoxy-2-(2-propenyl)-
CID 92534
2-Allyl-4-ethoxyphenol
CID 2104078
2-Allyl-4-methoxy-1-propoxybenzene (4c)
CID 24770788
6-Methoxy-2H-1-benzopyran
CID 29052
Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
6-Phenylmethoxy-1,2lambda6-benzoxathiine 2,2-dioxide
CID 71716939
6-Methoxy-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118737278
6-Prop-2-ynoxy-1,2lambda6-benzoxathiine 2,2-dioxide
CID 155520507
6-Prop-2-enoxychromene-2-thione
CID 57386889
2-Ethyl-1,4-dimethoxybenzene
CID 592140
2-Allyl-1-ethoxy-4-methoxybenzene (4b)
CID 24770153
2-Allyl-1-butoxy-4-methoxybenzene (4e)
CID 24770791

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate?
The IUPAC name of [(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate (CID 66557221) is [(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate is C/C1=C/CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2OCC1.
What is the InChIKey of [(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate?
The InChIKey is CPAISEPLCAXBAN-KMKOMSMNSA-N. The full InChI is InChI=1S/C14H15F3O4S/c1-10-3-2-4-11-9-12(5-6-13(11)20-8-7-10)21-22(18,19)14(15,16)17/h3,5-6,9H,2,4,7-8H2,1H3/b10-3-.
What are the key properties of [(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate?
[(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate has a molecular weight of 336.33 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-methyl-2,3,6,7-tetrahydro-1-benzoxonin-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 66557221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).