[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate

C14H15F3O4S — CID 155222030

IUPAC[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)CCCC/C(OS(=O)(=O)C(F)(F)F)=C\2
InChIInChI=1S/C14H15F3O4S/c1-20-12-7-6-11-9-13(5-3-2-4-10(11)8-12)21-22(18,19)14(15,16)17/h6-9H,2-5H2,1H3/b13-9+
InChIKeySVLAMBWEEAYIQU-UKTHLTGXSA-N
MW336.33 g/mol
LogP3.63
Rot. Bonds3

About [(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate

[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate (PubChem CID 155222030) has the molecular formula C14H15F3O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is [(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate
PubChem CID155222030
Molecular FormulaC14H15F3O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Name[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)CCCC/C(OS(=O)(=O)C(F)(F)F)=C\2
InChIInChI=1S/C14H15F3O4S/c1-20-12-7-6-11-9-13(5-3-2-4-10(11)8-12)21-22(18,19)14(15,16)17/h6-9H,2-5H2,1H3/b13-9+
InChIKeySVLAMBWEEAYIQU-UKTHLTGXSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of [(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate (CID 155222030) is [(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate is COc1ccc2c(c1)CCCC/C(OS(=O)(=O)C(F)(F)F)=C\2.
What is the InChIKey of [(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate?
The InChIKey is SVLAMBWEEAYIQU-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H15F3O4S/c1-20-12-7-6-11-9-13(5-3-2-4-10(11)8-12)21-22(18,19)14(15,16)17/h6-9H,2-5H2,1H3/b13-9+.
What are the key properties of [(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate?
[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate has a molecular weight of 336.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 155222030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).